
data__alpha2-Cr2P2O7
#=======================================================================

_audit_creation_method                   'Jana2000 Version : 04/11/2005'


# 1. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic     2006-01-05
_journal_date_to_coeditor                ?
_journal_date_from_coeditor       2006-03-20
_journal_date_accepted            2006-03-20
_journal_date_printers_first      2006-04-25
_journal_date_printers_final             ?
_journal_date_proofs_out          2006-05-02
_journal_date_proofs_in           2006-05-08
_journal_coeditor_name                   ?
_journal_coeditor_code            SN5033
_journal_coeditor_notes                 
; ?
;
_journal_techeditor_code          B061023
_journal_paper_category          FA
_journal_techeditor_notes               
; ?
;
_journal_coden_ASTM               ASBSDK
_journal_name_full                'Acta Crystallographica, Section B'
_journal_year                     2006
_journal_volume                   62
_journal_issue                    04
_journal_page_first               556
_journal_page_last                566
_journal_suppl_publ_number               ?
_journal_suppl_publ_pages                ?

#=======================================================================

# 2. SUBMISSION DETAILS

_publ_contact_author_name                'Lukas Palatinus'
_publ_contact_author_address            
;
Academy of Sciences of the Czech Republic
Institute of Physics
Na Slovance 2
182 21 Praha 8
Czech Republic
;
_publ_contact_author_email               'palat@fzu.cz'
_publ_contact_author_fax                 ?
_publ_contact_author_phone               ?

_publ_requested_journal                  'Acta Crystallographica Section B'
_publ_requested_category                 ?


#=======================================================================

# 3. TITLE AND AUTHOR LIST

_publ_section_title                     
;
The incommensurately and commensurately modulated 
crystal structures of chromium(II) diphosphate
;
_publ_section_title_footnote            
; ?
;
loop_
 _publ_author_name                                           
 _publ_author_address                                        

'Palatinus, Lukas'
;
Academy of Sciences of the Czech Republic
Institute of Physics
Na Slovance 2
182 21 Praha 8
Czechia
;

'Dusek, Michal'
;
Academy of Sciences of the Czech Republic
Institute of Physics
Na Slovance 2
182 21 Praha 8
Czechia
;

'El Bali, Brahim'
;
Laboratory of Mineral Solid Chemistry
Department of Chemistry 
Faculty of Sciences
Po Box 624  
60000 Oujda 
Morocco
;

'Glaum, Robert'
;
Department of Inorganic Chemistry
University of Bonn
Gerhard-Domagk-Strasse 1
D-53121 Bonn
Germany
;
#=======================================================================

# 4. TEXT

_publ_section_synopsis                  
; ?
;
_publ_section_abstract                  
; ?
;
_publ_section_comment                   
; ?
;
_publ_section_introduction              
; ?
;
_publ_section_experimental              
; ?
;
_publ_section_exptl_prep                
; ?
;
_publ_section_exptl_refinement          
; ?
;
_publ_section_exptl_solution            
; ?
;
_publ_section_discussion                
; ?
;
_publ_section_acknowledgements          
; ?
;
_publ_section_references                
;
Becker, P. J. & Coppens, P. (1974). Acta Cryst. A30, 129-153.

Oxford Diffraction (2004). Crysalis CCD, CCD data collection GUI.
Oxford Diffraction Ltd., Oxford, UK. 

Oxford Diffraction (2004). Crysalis RED, CCD data reduction GUI.
Oxford Diffraction Ltd., Oxford, UK. 
 
Petricek, V., Dusek, M. & Palatinus L. (2000). Jana2000.
Structure Determination Software Programs.
Institute of Physics, Praha, Czech Republic.
 
Brandenburg, K. (1999). DIAMOND. Version. 2.1c.
Crystal Impact GbR, Bonn, Germany.

Palatinus, L. (2004). Acta Cryst. A60, 604-610.

van Smaalen, S. & Palatinus, L. & Schneider, M. (2003).
Acta Cryst. A59, 459-469.
;

# 5. CHEMICAL DATA

_chemical_name_systematic               
; ?
;
_chemical_name_common                    'chromium(II) diphosphate'
_chemical_formula_moiety                 ?
_chemical_formula_structural             'Cr2 (P2 O7)'
_chemical_formula_iupac                  'Cr2 (P2 O7)'
_chemical_formula_sum                    'Cr2 O7 P2'
_chemical_formula_weight                 277.9          
_chemical_melting_point                  ?
_chemical_compound_source                ?

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting                   monoclinic
_space_group_ssg_name                    'C2/m(\a0\g)0s'
loop_
 _space_group_symop_ssg_id                                   
 _space_group_symop_ssg_operation_algebraic                  
 1   x1,x2,x3,x4
 2   -x1,x2,-x3,1/2-x4
 3   -x1,-x2,-x3,-x4
 4   x1,-x2,x3,1/2+x4
 5   1/2+x1,1/2+x2,x3,x4
 6   1/2-x1,1/2+x2,-x3,1/2-x4
 7   1/2-x1,1/2-x2,-x3,-x4
 8   1/2+x1,1/2-x2,x3,1/2+x4
_cell_length_a                           7.0192         
_cell_length_b                           8.4063         
_cell_length_c                           4.6264         
_cell_angle_alpha                        90             
_cell_angle_beta                         108.6111       
_cell_angle_gamma                        90             
_cell_volume                             258.7078       
_cell_modulation_dimension               1              
loop_
 _cell_wave_vector_seq_id                                    
 _cell_wave_vector_x                                         
 _cell_wave_vector_y                                         
 _cell_wave_vector_z                                         
 1  -0.36100   0.00000   0.47100
_cell_formula_units_Z                    2

_cell_measurement_reflns_used            3302
_cell_measurement_theta_min              4.58
_cell_measurement_theta_max              36.03
_cell_measurement_temperature            298
_cell_special_details                   
; ?
;

_exptl_crystal_density_diffrn            3.5667         
_exptl_crystal_density_meas              ?              
_exptl_crystal_density_method            ?              
_exptl_crystal_F_000                     268            

_exptl_absorpt_coefficient_mu            4.799          
_exptl_crystal_description               column
_exptl_crystal_size_max                  0.14
_exptl_crystal_size_mid                  0.09
_exptl_crystal_size_min                  0.04
_exptl_crystal_colour                    blue
_exptl_absorpt_correction_type           'gaussian'
_exptl_absorpt_process_details           
;
CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.27p5 beta
Analytical numeric absorption correction using a multifaceted crystal
model.
;         

_exptl_absorpt_correction_T_min          0.43451
_exptl_absorpt_correction_T_max          0.67729

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details                   ?

_diffrn_ambient_temperature              293            
_diffrn_radiation_type                   'Mo K\a'
_diffrn_radiation_wavelength             0.71073
_diffrn_radiation_source                 'X-ray tube'
_diffrn_radiation_monochromator          'graphite'
_diffrn_measurement_device_type          'Oxford Diffraction CCD'
_diffrn_detector_area_resol_mean         8.3438
_diffrn_measurement_method
'Rotation method data acquisition using \w scans'

_diffrn_reflns_number                    20404          
_diffrn_reflns_theta_min                 2.91           
_diffrn_reflns_theta_max                 26.37          
_diffrn_reflns_theta_full                26.37          
_diffrn_measured_fraction_theta_max      ?
_diffrn_measured_fraction_theta_full     1.00           
_diffrn_reflns_av_R_equivalents          0.0183         
_diffrn_reflns_av_sigmaI/netI            0.0077         
_diffrn_reflns_limit_h_min               -10            
_diffrn_reflns_limit_h_max               10             
_diffrn_reflns_limit_k_min               -10            
_diffrn_reflns_limit_k_max               10             
_diffrn_reflns_limit_l_min               -7             
_diffrn_reflns_limit_l_max               7              
_diffrn_reflns_limit_index_m_1_min       -4             
_diffrn_reflns_limit_index_m_1_max       4              
_diffrn_reflns_reduction_process
; Integration of the CCD images was done by program Crysalis RED 
(Oxford diffraction, 2004). The same program was used for indexing of the 
crystal shape, its refinement, absorption correction and data scaling. 
;

#=======================================================================

# 8. REFINEMENT DATA

_reflns_number_total                     2409           
_reflns_number_gt                        1433           
_reflns_threshold_expression             'I>3\s(I)'     

_refine_ls_structure_factor_coef         F              
_refine_ls_R_factor_gt                   0.0227         
_refine_ls_wR_factor_gt                  0.0411         
_refine_ls_R_factor_all                  0.0494         
_refine_ls_wR_factor_ref                 0.0577         
_refine_ls_goodness_of_fit_ref           1.61           
_refine_ls_goodness_of_fit_gt            1.53           
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 2409           
_refine_ls_number_parameters             179            
_refine_ls_number_restraints             ?
_refine_ls_number_constraints            ?
_refine_ls_weighting_scheme              sigma          
_refine_ls_weighting_details             'w=1/(\s^2^(F)+0.0004F^2^)'
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.0070         
_refine_ls_shift/su_mean                 0.0008         
_refine_diff_density_max                 0.52           
_refine_diff_density_min                 -0.49          
_refine_ls_extinction_method            
 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef               0.059(10)

loop_
 _atom_type_symbol                                           
 _atom_type_scat_dispersion_real                             
 _atom_type_scat_dispersion_imag                             
 _atom_type_scat_source                                      
 Cr   0.321   0.624
 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
 P    0.102   0.094
 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
 O    0.011   0.006
 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'

_computing_data_collection                
'Crysalis CCD (Oxford diffraction, 2004)'
_computing_cell_refinement                
'Crysalis CCD (Oxford diffraction, 2004)'
_computing_data_reduction                 
'Crysalis CCD (Oxford diffraction, 2004)'
_computing_structure_solution             
'(BayMEM; van Smaalen et al., 2003)'
_computing_structure_refinement           
'(Jana2000; Petricek et al., 2000)'
_computing_molecular_graphics
'(Diamond; Brandenburg et al., 2005)'
_computing_publication_material         
 '(Jana2000; Petricek et al., 2000)'

#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
 _atom_site_label                                            
 _atom_site_type_symbol                                      
 _atom_site_fract_x                                          
 _atom_site_fract_y                                          
 _atom_site_fract_z                                          
 _atom_site_adp_type                                         
 _atom_site_U_iso_or_equiv                                   
 _atom_site_symmetry_multiplicity                            
 _atom_site_occupancy                                        
 _atom_site_calc_flag                                        
 _atom_site_refinement_flags                                 
 _atom_site_disorder_assembly                                
 _atom_site_disorder_group                                   
  P P 0.8028(13) -0.0194(14) 0.5834(10) Uani 0.0059(2) 8 1 d . . .
  P(a) P 0.790(3) -0.015(2) 0.574(4) Uani 0.007(3) 8 0.5 d . . .
  P(b) P 0.820(2) 0.0057(19) 0.589(4) Uani 0.003(2) 4 1 d . . .
  O1 O 0.6374(2) 0 0.2773(3) Uani 0.0087(4) 4 1 d . . .
  O2 O 1 -0.0643(3) 0.5 Uani 0.0176(6) 4 1 d . . .
  O2(a) O 1.0004(13) -0.0540(9) 0.531(2) Uani 0.026(3) 8 0.5 d . . .
  O3 O 0.80616(16) -0.14655(13) 0.7588(3) Uani 0.0129(4) 8 1 d . . .
  O3(a) O 0.8427(15) -0.1478(14) 0.732(3) Uani 0.029(4) 8 0.5 d . . .
  O3(b) O 0.7616(11) -0.1500(12) 0.772(2) Uani 0.001(2) 8 0.5 d . . .
  Cr Cr 0.5 -0.18787(7) 0 Uani 0.00773(16) 4 1 d . . .
  Cr(a) Cr 0.4743(10) -0.1898(3) 0.019(2) Uani 0.0113(14) 8 0.5 d . . .

loop_
 _atom_site_aniso_label                                      
 _atom_site_aniso_type_symbol                                
 _atom_site_aniso_U_11                                       
 _atom_site_aniso_U_22                                       
 _atom_site_aniso_U_33                                       
 _atom_site_aniso_U_12                                       
 _atom_site_aniso_U_13                                       
 _atom_site_aniso_U_23                                       
 P P 0.0056(4) 0.0059(4) 0.0047(4) -0.0003(3) -0.0004(3) 0.0001(3)
 P(a) P 0.000(5) 0.007(4) 0.015(3) -0.006(3) 0.003(3) -0.014(2)
 P(b) P -0.008(3) 0.002(4) 0.008(2) -0.004(3) -0.0098(19) -0.003(3)
 O1 O 0.0098(7) 0.0060(6) 0.0082(7) 0 -0.0002(6) 0
 O2 O 0.0086(9) 0.0231(11) 0.0231(10) 0 0.0079(7) 0
 O2(a) O 0.010(3) 0.054(7) 0.022(4) 0.000(5) 0.015(3) -0.011(5)
 O3 O 0.0149(6) 0.0099(5) 0.0112(5) 0.0026(4) 0.0004(4) 0.0026(4)
 O3(a) O 0.036(7) 0.012(5) 0.020(5) 0.012(6) -0.019(5) -0.005(4)
 O3(b) O -0.003(4) 0.004(3) 0.000(3) 0.005(3) -0.004(3) -0.002(2)
 Cr Cr 0.0083(2) 0.0047(2) 0.0072(2) 0 -0.00176(16) 0
 Cr(a) Cr 0.014(3) 0.0036(7) 0.012(2) -0.0017(8) -0.0015(17) 0.0007(9)


loop_
 _atom_site_Fourier_wave_vector_seq_id                       
 _atom_site_Fourier_wave_vector_x                            
 _atom_site_Fourier_wave_vector_y                            
 _atom_site_Fourier_wave_vector_z                            
 1  -0.36100   0.00000   0.47100
 2  -0.72200   0.00000   0.94200
 3  -1.08300   0.00000   1.41300
 4  -1.44400   0.00000   1.88400


loop_
 _atom_site_occ_special_func_atom_site_label                 
 _atom_site_occ_special_func_crenel_c                        
 _atom_site_occ_special_func_crenel_w                        
 P  0.8605(7)  0.4160(14)
 P(a)  1.111(2)  0.0840(14)
 P(b)  1.107(2)  0.0840(14)
 O2  0.75  0.4160(14)
 O2(a)  1.0144(11)  0.0840(14)
 O3(a)  1.1659(13)  0.0840(14)
 O3(b)  1.2140(11)  0.0840(14)
 Cr(a)  0.7680(11)  0.0837(16)


loop_
 _atom_site_displace_Fourier_atom_site_label                 
 _atom_site_displace_Fourier_axis                            
 _atom_site_displace_Fourier_wave_vector_seq_id              
 _atom_site_displace_Fourier_param_cos                       
 _atom_site_displace_Fourier_param_sin                       
 P      x  1     0.0013(13)      -0.010(2)
 P      y  1     0.0044(14)      -0.008(2)
 P      z  1     0.0061(10)       0.0052(17)
 P      x  2     0.0023(10)       0.0019(12)
 P      y  2     0.0062(12)       0.0051(14)
 P      z  2     0.0014(8)        0.0030(9)
 O1     x  1     0                0
 O1     y  1    -0.00141(15)      0.00644(15)
 O1     z  1     0                0
 O1     x  2     0.00170(16)     -0.00539(17)
 O1     y  2     0                0
 O1     z  2    -0.0017(2)        0.0004(2)
 O2     x  1     0.0062(3)        0
 O2     y  1     0                0.0109(3)
 O2     z  1     0.0439(4)        0
 O3     x  1    -0.01704(17)      0.00896(19)
 O3     y  1    -0.00273(13)     -0.00236(16)
 O3     z  1     0.0155(2)       -0.0150(3)
 O3     x  2    -0.00256(17)     -0.00714(17)
 O3     y  2     0.00085(14)     -0.00076(13)
 O3     z  2     0.0045(3)        0.0044(2)
 O3     x  3     0.00108(18)     -0.00048(16)
 O3     y  3     0.00017(16)     -0.00096(13)
 O3     z  3    -0.0022(3)       -0.0006(2)
 Cr     x  1     0.01167(6)       0
 Cr     y  1     0                0.00186(12)
 Cr     z  1    -0.01339(8)       0
 Cr     x  2     0               -0.00341(5)
 Cr     y  2    -0.00049(12)      0
 Cr     z  2     0                0.00189(6)
 Cr     x  3     0.00077(7)       0
 Cr     y  3     0               -0.00032(11)
 Cr     z  3    -0.00131(8)       0
 Cr     x  4     0                0.00048(9)
 Cr     y  4    -0.00039(12)      0
 Cr     z  4     0                0.00040(10)


loop_
 _atom_site_displace_special_func_atom_site_label            
 _atom_site_displace_special_func_sawtooth_ax                
 _atom_site_displace_special_func_sawtooth_ay                
 _atom_site_displace_special_func_sawtooth_az                
 _atom_site_displace_special_func_sawtooth_c                 
 _atom_site_displace_special_func_sawtooth_w                 
 O3 -0.0327 -0.0044  0.0057  0.69188(13)  0.9160(14)
 Cr -0.0238  0  0.0133  0.25  0.9163(16)


loop_
 _atom_site_U_Fourier_atom_site_label                        
 _atom_site_U_Fourier_tens_elem                              
 _atom_site_U_Fourier_wave_vector_seq_id                     
 _atom_site_U_Fourier_param_cos                              
 _atom_site_U_Fourier_param_sin                              
 P      U11  1    -0.0004(3)      0.0000(4)
 P      U22  1     0.0011(4)      0.0003(4)
 P      U33  1     0.0013(3)     -0.0021(4)
 P      U12  1     0.0001(3)      0.0004(3)
 P      U13  1     0.0010(2)     -0.0005(3)
 P      U23  1    -0.0004(2)     -0.0006(3)
 O3     U11  1    -0.0048(6)      0.0048(6)
 O3     U22  1     0.0000(5)      0.0002(6)
 O3     U33  1    -0.0004(5)      0.0027(5)
 O3     U12  1    -0.0001(4)     -0.0001(5)
 O3     U13  1     0.0033(4)     -0.0020(4)
 O3     U23  1     0.0000(4)      0.0002(4)
 Cr     U11  1     0             -0.0005(2)
 Cr     U22  1     0             -0.00010(19)
 Cr     U33  1     0              0.0016(2)
 Cr     U12  1     0.00021(12)    0
 Cr     U13  1     0              0.00071(16)
 Cr     U23  1    -0.00012(12)    0
 Cr     U11  2     0.0017(2)      0
 Cr     U22  2    -0.0002(2)      0
 Cr     U33  2     0.0012(2)      0
 Cr     U12  2     0             -0.00028(12)
 Cr     U13  2    -0.00058(16)    0
 Cr     U23  2     0             -0.00009(12)

#=======================================================================

# 10. MOLECULAR GEOMETRY

loop_
 _geom_bond_atom_site_label_1                                
 _geom_bond_atom_site_label_2                                
 _geom_bond_site_symmetry_1                                  
 _geom_bond_site_symmetry_2                                  
 _geom_bond_distance_av                                      
 _geom_bond_distance_min                                     
 _geom_bond_distance_max                                     
 _geom_bond_publ_flag                                        
P O1 . . 1.53(4) 1.52(3) 1.54(5) yes
P O2 . . 1.60(6) 1.59(7) 1.61(5) yes
P O3 . . 1.51(7) 1.43(5) 1.55(8) yes
P O3 . 4_555 1.49(8) 1.46(10) 1.57(8) yes
Cr O1 . . 2.079(2) 2.046(2) 2.104(3) yes
Cr O1 . 3_655 2.080(2) 2.046(2) 2.104(3) yes
Cr O3 . 1_554 2.708(4) 2.378(5) 3.431(5) yes
Cr O3 . 7_646 2.023(4) 1.981(4) 2.048(4) yes
Cr O3 . 2_656 2.716(4) 2.378(5) 3.431(5) yes
Cr O3 . 8_444 2.023(4) 1.981(4) 2.048(4) yes


loop_
 _geom_angle_atom_site_label_1                               
 _geom_angle_atom_site_label_2                               
 _geom_angle_atom_site_label_3                               
 _geom_angle_site_symmetry_1                                 
 _geom_angle_site_symmetry_2                                 
 _geom_angle_site_symmetry_3                                 
 _geom_angle_av                                              
 _geom_angle_min                                             
 _geom_angle_max                                             
 _geom_angle_publ_flag                                       
O1 P O2 . . . 105(2) 101.0(16) 109(3) yes
O1 P O3 . . . 112(4) 110(5) 117(3) yes
O1 P O3 . . 7_646 66(3) 64(3) 69(3) yes
O1 P O3 . . 2_757 165(4) 163(5) 168(3) yes
O1 P O3 . . 6_656 62(3) 59(3) 64(3) yes
O1 P O3 . . 4_555 111(5) 108(5) 113(6) yes
O2 P O3 . . . 103(4) 101(5) 109(3) yes
O2 P O3 . . 7_646 77(3) 69(3) 82(2) yes
O2 P O3 . . 2_757 72.7(17) 66.9(16) 78.1(14) yes
O2 P O3 . . 6_656 101(3) 90(2) 105(3) yes
O2 P O3 . . 4_555 111(4) 106(4) 113(4) yes
O3 P O3 . . 7_646 63(3) 60(3) 67(3) yes
O3 P O3 . . 2_757 55.9(13) 53.8(11) 57.2(14) yes
O3 P O3 . . 6_656 155(4) 153(3) 160(3) yes
O3 P O3 . . 4_555 114(3) 112.6(18) 115(3) yes
O3 P O3 4_555 . . 114(2) 112.6(18) 115(3) yes
O3 P O3 4_555 . 7_646 172(3) 170(3) 177(4) yes
O3 P O3 4_555 . 2_757 83.2(14) 82.5(11) 84.4(14) yes
O3 P O3 4_555 . 6_656 54(2) 53.1(16) 56(2) yes
O1 Cr O1 . . 3_655 79.93(9) 78.94(8) 81.67(9) yes
O1 Cr O2 . . 7_645 141.28(11) 138.77(12) 147.94(10) yes
O1 Cr O2 . . 7_646 96.19(15) 94.15(16) 100.21(15) yes
O1 Cr O3 . . 1_554 83.86(11) 76.40(9) 89.29(11) yes
O1 Cr O3 . . . 44.72(7) 44.08(7) 45.31(8) yes
O1 Cr O3 . . 7_646 95.19(11) 92.75(11) 97.00(11) yes
O1 Cr O3 . . 2_655 123.75(10) 122.09(10) 125.25(10) yes
O1 Cr O3 . . 2_656 85.76(11) 79.29(9) 91.00(11) yes
O1 Cr O3 . . 8_444 165.17(15) 160.22(15) 169.20(15) yes
O1 Cr O1 3_655 . . 79.93(9) 78.94(8) 81.67(9) yes
O1 Cr O2 3_655 . 7_645 96.10(15) 94.15(16) 100.18(15) yes
O1 Cr O2 3_655 . 7_646 141.23(11) 138.77(12) 147.89(10) yes
O1 Cr O3 3_655 . 1_554 85.90(10) 79.29(9) 91.00(11) yes
O1 Cr O3 3_655 . . 123.71(10) 122.10(10) 125.25(10) yes
O1 Cr O3 3_655 . 7_646 165.23(15) 160.22(15) 169.21(15) yes
O1 Cr O3 3_655 . 2_655 44.72(7) 44.09(7) 45.31(8) yes
O1 Cr O3 3_655 . 2_656 83.72(11) 76.39(9) 89.29(11) yes
O1 Cr O3 3_655 . 8_444 95.19(11) 92.74(11) 97.00(11) yes
O3 Cr O3 1_554 . . 94.31(10) 89.55(10) 104.58(10) yes
O3 Cr O3 1_554 . 7_646 80.28(15) 78.50(15) 84.22(14) yes
O3 Cr O3 1_554 . 2_655 84.07(10) 74.64(9) 87.63(9) yes
O3 Cr O3 1_554 . 2_656 165.32(14) 163.83(13) 166.7(2) yes
O3 Cr O3 1_554 . 8_444 110.00(15) 106.52(16) 112.07(14) yes
O3 Cr O3 7_646 . 1_554 80.28(15) 78.50(15) 84.22(14) yes
O3 Cr O3 7_646 . . 54.98(12) 53.82(12) 57.02(12) yes
O3 Cr O3 7_646 . 2_655 135.75(14) 131.45(14) 137.29(14) yes
O3 Cr O3 7_646 . 2_656 110.06(15) 106.52(16) 112.07(14) yes
O3 Cr O3 7_646 . 8_444 92.60(16) 91.43(16) 94.89(16) yes
O3 Cr O3 2_656 . 1_554 165.32(14) 163.83(13) 166.7(2) yes
O3 Cr O3 2_656 . . 83.96(10) 74.64(9) 87.59(9) yes
O3 Cr O3 2_656 . 7_646 110.06(15) 106.52(16) 112.07(14) yes
O3 Cr O3 2_656 . 2_655 94.18(10) 89.55(10) 104.58(10) yes
O3 Cr O3 2_656 . 8_444 80.34(15) 78.50(15) 84.22(14) yes
O3 Cr O3 8_444 . 1_554 110.00(15) 106.52(16) 112.07(14) yes
O3 Cr O3 8_444 . . 135.68(14) 131.45(14) 137.29(14) yes
O3 Cr O3 8_444 . 7_646 92.60(16) 91.43(16) 94.89(16) yes
O3 Cr O3 8_444 . 2_655 54.95(12) 53.82(12) 57.02(12) yes
O3 Cr O3 8_444 . 2_656 80.34(15) 78.50(15) 84.22(14) yes
P O2 P . . 2_756 146(4) 143(4) 155(3) yes


#=======================================================================
data__alpha1-Cr2P2O7_superspace
#=======================================================================

_audit_creation_method                   'Jana2000 Version : 04/11/2005'


# 1. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic     2006-01-05
_journal_date_to_coeditor                ?
_journal_date_from_coeditor       2006-03-20
_journal_date_accepted            2006-03-20
_journal_date_printers_first      2006-04-25
_journal_date_printers_final             ?
_journal_date_proofs_out          2006-05-02
_journal_date_proofs_in           2006-05-08
_journal_coeditor_name                   ?
_journal_coeditor_code            SN5033
_journal_coeditor_notes                 
; ?
;
_journal_techeditor_code          B061023
_journal_paper_category          FA
_journal_techeditor_notes               
; ?
;
_journal_coden_ASTM               ASBSDK
_journal_name_full                'Acta Crystallographica, Section B'
_journal_year                     2006
_journal_volume                   62
_journal_issue                    04
_journal_page_first               556
_journal_page_last                566
_journal_suppl_publ_number               ?
_journal_suppl_publ_pages                ?

#=======================================================================

# 2. SUBMISSION DETAILS

_publ_contact_author_name                'Lukas Palatinus'
_publ_contact_author_address            
;
Academy of Sciences of the Czech Republic
Institute of Physics
Na Slovance 2
182 21 Praha 8
Czech Republic
;
_publ_contact_author_email               'palat@fzu.cz'
_publ_contact_author_fax                 ?
_publ_contact_author_phone               ?

_publ_requested_journal                  'Acta Crystallographica Section B'
_publ_requested_category                 ?


#=======================================================================

# 3. TITLE AND AUTHOR LIST

_publ_section_title                     
;
The incommensurately and commensurately modulated 
crystal structures of chromium(II) diphosphate
;
_publ_section_title_footnote            
; ?
;
loop_
 _publ_author_name                                           
 _publ_author_address                                        

'Palatinus, Lukas'
;
Academy of Sciences of the Czech Republic
Institute of Physics
Na Slovance 2
182 21 Praha 8
Czechia
;

'Dusek, Michal'
;
Academy of Sciences of the Czech Republic
Institute of Physics
Na Slovance 2
182 21 Praha 8
Czechia
;

'El Bali, Brahim'
;
Laboratory of Mineral Solid Chemistry
Department of Chemistry 
Faculty of Sciences
Po Box 624  
60000 Oujda 
Morocco
;

'Glaum, Robert'
;
Department of Inorganic Chemistry
University of Bonn
Gerhard-Domagk-Strasse 1
D-53121 Bonn
Germany
;
#=======================================================================

# 4. TEXT

_publ_section_synopsis                  
; ?
;
_publ_section_abstract                  
; ?
;
_publ_section_comment                   
; ?
;
_publ_section_introduction              
; ?
;
_publ_section_experimental              
; ?
;
_publ_section_exptl_prep                
; ?
;
_publ_section_exptl_refinement          
; ?
;
_publ_section_exptl_solution            
; ?
;
_publ_section_discussion                
; ?
;
_publ_section_acknowledgements          
; ?
;
_publ_section_references                
;
Becker, P. J. & Coppens, P. (1974). Acta Cryst. A30, 129-153.

Oxford Diffraction (2004). Crysalis CCD, CCD data collection GUI.
Oxford Diffraction Ltd., Oxford, UK. 

Oxford Diffraction (2004). Crysalis RED, CCD data reduction GUI.
Oxford Diffraction Ltd., Oxford, UK. 
 
Petricek, V., Dusek, M. & Palatinus L. (2000). Jana2000.
Structure Determination Software Programs.
Institute of Physics, Praha, Czech Republic.
 
Brandenburg, K. (1999). DIAMOND. Version. 2.1c.
Crystal Impact GbR, Bonn, Germany.

Palatinus, L. (2004). Acta Cryst. A60, 604-610.

van Smaalen, S. & Palatinus, L. & Schneider, M. (2003).
Acta Cryst. A59, 459-469.
;

# 5. CHEMICAL DATA

_chemical_name_systematic               
; ?
;
_chemical_name_common                    'chromium(II) diphosphate'
_chemical_formula_moiety                 ?
_chemical_formula_structural             'Cr2 (P2 O7)'
_chemical_formula_iupac                  'Cr2 (P2 O7)'
_chemical_formula_sum                    'Cr2 O7 P2'
_chemical_formula_weight                 277.9          
_chemical_melting_point                  ?
_chemical_compound_source                ?

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting                   monoclinic
_space_group_ssg_name                    'C2/m(\a0\g)0s'
loop_
 _space_group_symop_ssg_id                                   
 _space_group_symop_ssg_operation_algebraic                  
 1   x1,x2,x3,x4
 2   -x1,x2,-x3,1/2-x4
 3   -x1,-x2,-x3,-x4
 4   x1,-x2,x3,1/2+x4
 5   1/2+x1,1/2+x2,x3,x4
 6   1/2-x1,1/2+x2,-x3,1/2-x4
 7   1/2-x1,1/2-x2,-x3,-x4
 8   1/2+x1,1/2-x2,x3,1/2+x4
_cell_length_a                           7.0464         
_cell_length_b                           8.4073         
_cell_length_c                           4.6394         
_cell_angle_alpha                        90             
_cell_angle_beta                         108.708        
_cell_angle_gamma                        90             
_cell_volume                             260.3224       
_cell_modulation_dimension               1              
loop_
 _cell_wave_vector_seq_id                                    
 _cell_wave_vector_x                                         
 _cell_wave_vector_y                                         
 _cell_wave_vector_z                                         
 1  -0.33330   0.00000   0.50000
_cell_formula_units_Z                    2

_cell_measurement_reflns_used            4589
_cell_measurement_theta_min              2.8084
_cell_measurement_theta_max              26.4976
_cell_measurement_temperature            140
_cell_special_details                   
; ?
;

_exptl_crystal_density_diffrn            3.5446         
_exptl_crystal_density_meas              ?              
_exptl_crystal_density_method            'not measured'              
_exptl_crystal_F_000                     268            

_exptl_absorpt_coefficient_mu            4.769          
_exptl_crystal_description               'irregular column'
_exptl_crystal_size_max                  0.14
_exptl_crystal_size_mid                  0.09
_exptl_crystal_size_min                  0.04
_exptl_crystal_colour                    blue
_exptl_absorpt_correction_type           'gaussian'
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.27p5 beta
Analytical numeric absorption correction using a multifaceted crystal
model.
;         

_exptl_absorpt_correction_T_min          0.43451          
_exptl_absorpt_correction_T_max          0.67729

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details                   ?

_diffrn_ambient_temperature              140            
_diffrn_radiation_type                   'Mo K\a'
_diffrn_radiation_wavelength             0.71073
_diffrn_radiation_source                 'X-ray tube'
_diffrn_radiation_monochromator          'graphite'
_diffrn_measurement_device_type          'Oxford Diffraction CCD'
_diffrn_detector_area_resol_mean         8.3438
_diffrn_measurement_method               
'Rotation method data acquisition using \w scans'

_diffrn_reflns_number                    13281
_diffrn_reflns_theta_min                 3.35 
_diffrn_reflns_theta_max                 26.56
_diffrn_reflns_theta_full                26.56
_diffrn_measured_fraction_theta_max      ?
_diffrn_measured_fraction_theta_full     1.00
_diffrn_reflns_av_R_equivalents          0.0143
_diffrn_reflns_av_sigmaI/netI            0.0050         
_diffrn_reflns_limit_h_min               -9             
_diffrn_reflns_limit_h_max               9              
_diffrn_reflns_limit_k_min               -10            
_diffrn_reflns_limit_k_max               10             
_diffrn_reflns_limit_l_min               -6             
_diffrn_reflns_limit_l_max               6              
_diffrn_reflns_limit_index_m_1_min       -3             
_diffrn_reflns_limit_index_m_1_max       3              
_diffrn_reflns_reduction_process
; Integration of the CCD images was done by program Crysalis RED 
(Oxford diffraction, 2004). The same program was used for indexing of the 
crystal shape, its refinement, absorption correction and data scaling. 
;

#=======================================================================

# 8. REFINEMENT DATA

_reflns_number_total                     1598           
_reflns_number_gt                        1466           
_reflns_threshold_expression             'I>3\s(I)'     

_refine_ls_structure_factor_coef         F              
_refine_ls_R_factor_gt                   0.0205         
_refine_ls_wR_factor_gt                  0.0396         
_refine_ls_R_factor_all                  0.0248         
_refine_ls_wR_factor_ref                 0.0435         
_refine_ls_goodness_of_fit_ref           1.71           
_refine_ls_goodness_of_fit_gt            1.63           
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 1598           
_refine_ls_number_parameters             105            
_refine_ls_number_restraints             ?
_refine_ls_number_constraints            ?
_refine_ls_weighting_scheme              sigma          
_refine_ls_weighting_details             'w=1/(\s^2^(F)+0.0004F^2^)'
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.0012         
_refine_ls_shift/su_mean                 0.0001         
_refine_diff_density_max                 0.35           
_refine_diff_density_min                 -0.34          
_refine_ls_extinction_method            
 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef               0.039(9)

loop_
 _atom_type_symbol                                           
 _atom_type_scat_dispersion_real                             
 _atom_type_scat_dispersion_imag                             
 _atom_type_scat_source                                      
 Cr   0.321   0.624
 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
 P    0.102   0.094
 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
 O    0.011   0.006
 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'

_computing_data_collection                
'Crysalis CCD (Oxford diffraction, 2004)'
_computing_cell_refinement                
'Crysalis CCD (Oxford diffraction, 2004)'
_computing_data_reduction                 
'Crysalis CCD (Oxford diffraction, 2004)'
_computing_structure_solution             
'(BayMEM; van Smaalen et al., 2003)'
_computing_structure_refinement           
'(Jana2000; Petricek et al., 2000)'
_computing_molecular_graphics
'(Diamond; Brandenburg et al., 2005)'
_computing_publication_material         
 '(Jana2000; Petricek et al., 2000)'

#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
 _atom_site_label                                            
 _atom_site_type_symbol                                      
 _atom_site_fract_x                                          
 _atom_site_fract_y                                          
 _atom_site_fract_z                                          
 _atom_site_adp_type                                         
 _atom_site_U_iso_or_equiv                                   
 _atom_site_symmetry_multiplicity                            
 _atom_site_occupancy                                        
 _atom_site_calc_flag                                        
 _atom_site_refinement_flags                                 
 _atom_site_disorder_assembly                                
 _atom_site_disorder_group                                   
  P P 0.80598(6) -0.01568(5) 0.58475(10) Uani 0.00406(17) 8 1 d . . .
  O1 O 0.63867(18) 0 0.2766(3) Uani 0.0057(4) 4 1 d . . .
  O2 O 1 -0.07145(17) 0.5 Uani 0.0086(5) 4 1 d . . .
  O3 O 0.80778(14) -0.14622(11) 0.7572(2) Uani 0.0075(3) 8 1 d . . .
  Cr Cr 0.5 -0.18740(3) 0 Uani 0.00463(14) 4 1 d . . .

loop_
 _atom_site_aniso_label                                      
 _atom_site_aniso_type_symbol                                
 _atom_site_aniso_U_11                                       
 _atom_site_aniso_U_22                                       
 _atom_site_aniso_U_33                                       
 _atom_site_aniso_U_12                                       
 _atom_site_aniso_U_13                                       
 _atom_site_aniso_U_23                                       
 P P 0.0032(3) 0.0044(2) 0.0041(3) -0.00011(13) 0.0005(2) 0.00005(13)
 O1 O 0.0058(6) 0.0044(6) 0.0058(7) 0 0.0004(5) 0
 O2 O 0.0046(7) 0.0120(7) 0.0102(7) 0 0.0036(5) 0
 O3 O 0.0071(5) 0.0070(4) 0.0071(5) 0.0006(3) 0.0004(4) 0.0010(4)
 Cr Cr 0.0048(2) 0.0031(2) 0.0044(2) 0 -0.00074(15) 0


loop_
 _atom_site_Fourier_wave_vector_seq_id                       
 _atom_site_Fourier_wave_vector_x                            
 _atom_site_Fourier_wave_vector_y                            
 _atom_site_Fourier_wave_vector_z                            
 1  -0.33333   0.00000   0.50000
 2  -0.66667   0.00000   1.00000
 3  -1.00000   0.00000   1.50000


loop_
 _atom_site_occ_special_func_atom_site_label                 
 _atom_site_occ_special_func_crenel_c                        
 _atom_site_occ_special_func_crenel_w                        
 P  0.85705(6)  0.5
 O2  0.75  0.5


loop_
 _atom_site_displace_Fourier_atom_site_label                 
 _atom_site_displace_Fourier_axis                            
 _atom_site_displace_Fourier_wave_vector_seq_id              
 _atom_site_displace_Fourier_param_cos                       
 _atom_site_displace_Fourier_param_sin                       
 P   x  1    -0.00194(4)      -0.00676(6)
 P   y  1    -0.00216(3)       0.00053(5)
 P   z  1     0.00462(6)       0.01073(9)
 O1  x  1     0                0
 O1  y  1    -0.00195(15)      0.00742(14)
 O1  z  1     0                0
 O1  x  2     0.00244(15)     -0.00775(15)
 O1  y  2     0                0
 O1  z  2    -0.0001(2)        0.0005(2)
 O1  x  3     0                0
 O1  y  3     0               -0.00087(8)
 O1  z  3     0                0
 O2  x  1     0.00649(18)      0
 O2  y  1     0                0.01002(16)
 O2  z  1     0.0469(3)        0
 O3  x  1    -0.0126(3)        0.00806(18)
 O3  y  1     0.0009(2)       -0.00409(13)
 O3  z  1     0.0182(5)       -0.0169(3)
 O3  x  2    -0.00107(16)     -0.00529(18)
 O3  y  2     0.00268(12)      0.00150(13)
 O3  z  2     0.0055(2)        0.0073(3)
 Cr  x  1     0.01625(11)      0
 Cr  y  1     0                0.00182(3)
 Cr  z  1    -0.01952(16)      0
 Cr  x  2     0               -0.00590(7)
 Cr  y  2    -0.00070(3)       0
 Cr  z  2     0                0.00551(10)


loop_
 _atom_site_displace_special_func_atom_site_label            
 _atom_site_displace_special_func_sawtooth_ax                
 _atom_site_displace_special_func_sawtooth_ay                
 _atom_site_displace_special_func_sawtooth_az                
 _atom_site_displace_special_func_sawtooth_c                 
 _atom_site_displace_special_func_sawtooth_w                 
 O3 -0.0513(5) -0.0117(3)  0.0055(7)  0.69266(12)  1
 Cr -0.02552(16)  0  0.0089(2)  0.25  1


loop_
 _atom_site_U_Fourier_atom_site_label                        
 _atom_site_U_Fourier_tens_elem                              
 _atom_site_U_Fourier_wave_vector_seq_id                     
 _atom_site_U_Fourier_param_cos                              
 _atom_site_U_Fourier_param_sin                              
 O3  U11  1    -0.0021(5)      0.0025(4)
 O3  U22  1     0.0001(4)     -0.0009(4)
 O3  U33  1    -0.0005(5)      0.0012(4)
 O3  U12  1    -0.0001(4)     -0.0007(3)
 O3  U13  1     0.0016(4)     -0.0012(3)
 O3  U23  1    -0.0003(4)     -0.0006(3)
 O3  U11  2    -0.0006(4)     -0.0009(4)
 O3  U22  2    -0.0003(4)     -0.0004(4)
 O3  U33  2    -0.0003(4)     -0.0003(4)
 O3  U12  2    -0.0002(3)      0.0001(3)
 O3  U13  2     0.0005(3)      0.0008(3)
 O3  U23  2     0.0002(3)     -0.0001(3)
 Cr  U11  1     0             -0.00109(14)
 Cr  U22  1     0              0.00002(12)
 Cr  U33  1     0              0.00013(14)
 Cr  U12  1     0.00029(11)    0
 Cr  U13  1     0              0.00041(10)
 Cr  U23  1    -0.00011(10)    0

#=======================================================================

# 10. MOLECULAR GEOMETRY

loop_
 _geom_bond_atom_site_label_1                                
 _geom_bond_atom_site_label_2                                
 _geom_bond_site_symmetry_1                                  
 _geom_bond_site_symmetry_2                                  
 _geom_bond_distance_av                                      
 _geom_bond_distance_min                                     
 _geom_bond_distance_max                                     
 _geom_bond_publ_flag                                        
P O1 . . 1.5379(17) 1.5335(17) 1.5409(17) yes
P O2 . . 1.601(2) 1.597(2) 1.608(2) yes
P O3 . . 1.518(4) 1.513(3) 1.521(4) yes
P O3 . 4_555 1.498(4) 1.490(4) 1.509(3) yes
Cr O1 . . 2.0809(18) 2.0586(18) 2.1088(17) yes
Cr O1 . 3_655 2.0809(18) 2.0586(18) 2.1088(17) yes
Cr O3 . 1_554 2.769(5) 2.366(3) 3.487(6) yes
Cr O3 . 7_646 2.023(4) 1.977(4) 2.049(3) yes
Cr O3 . 2_656 2.769(5) 2.366(3) 3.486(6) yes
Cr O3 . 8_444 2.023(4) 1.977(4) 2.049(3) yes


loop_
 _geom_angle_atom_site_label_1                               
 _geom_angle_atom_site_label_2                               
 _geom_angle_atom_site_label_3                               
 _geom_angle_site_symmetry_1                                 
 _geom_angle_site_symmetry_2                                 
 _geom_angle_site_symmetry_3                                 
 _geom_angle_av                                              
 _geom_angle_min                                             
 _geom_angle_max                                             
 _geom_angle_publ_flag                                       
O1 P O2 . . . 105.42(10) 103.35(10) 107.08(10) yes
O1 P O3 . . . 111.36(15) 110.95(14) 111.92(18) yes
O1 P O3 . . 7_646 65.99(10) 64.47(10) 67.19(11) yes
O1 P O3 . . 2_757 165.09(11) 164.79(10) 165.67(11) yes
O1 P O3 . . 6_656 62.27(9) 60.17(9) 63.94(9) yes
O1 P O3 . . 4_555 111.05(15) 110.38(13) 111.78(18) yes
O2 P O3 . . . 103.5(2) 102.2(2) 105.37(16) yes
O2 P O3 . . 7_646 76.35(15) 70.48(14) 79.66(19) yes
O2 P O3 . . 2_757 73.57(9) 68.27(11) 78.09(8) yes
O2 P O3 . . 6_656 102.42(15) 97.08(13) 105.35(13) yes
O2 P O3 . . 4_555 111.0(2) 110.5(2) 111.47(16) yes
O3 P O3 . . 7_646 62.95(17) 60.24(11) 67.4(2) yes
O3 P O3 . . 2_757 55.87(15) 54.52(10) 57.91(19) yes
O3 P O3 . . 6_656 154.01(18) 152.09(18) 157.50(14) yes
O3 P O3 . . 4_555 113.9(2) 113.4(2) 114.4(2) yes
O3 P O3 4_555 . . 113.9(2) 113.4(2) 114.4(2) yes
O3 P O3 4_555 . 7_646 172.36(19) 169.3(2) 177.41(14) yes
O3 P O3 4_555 . 2_757 82.45(15) 81.21(16) 83.73(13) yes
O3 P O3 4_555 . 6_656 54.15(15) 52.71(15) 55.00(12) yes
O1 Cr O1 . . 3_655 80.26(6) 79.13(6) 81.90(7) yes
O1 Cr O2 . . 7_645 139.44(8) 136.57(9) 144.11(7) yes
O1 Cr O2 . . 7_646 95.41(9) 92.58(9) 97.78(10) yes
O1 Cr O3 . . 1_554 83.15(9) 75.35(8) 90.43(8) yes
O1 Cr O3 . . . 44.78(7) 44.18(6) 45.46(6) yes
O1 Cr O3 . . 7_646 94.95(10) 92.88(13) 96.55(10) yes
O1 Cr O3 . . 2_655 123.69(7) 121.59(9) 125.63(7) yes
O1 Cr O3 . . 2_656 85.76(9) 78.71(9) 92.54(9) yes
O1 Cr O3 . . 8_444 166.28(14) 161.13(14) 170.14(16) yes
O1 Cr O1 3_655 . . 80.26(6) 79.13(6) 81.90(7) yes
O1 Cr O2 3_655 . 7_645 95.41(9) 92.57(9) 97.79(10) yes
O1 Cr O2 3_655 . 7_646 139.45(8) 136.56(9) 144.12(7) yes
O1 Cr O3 3_655 . 1_554 85.76(9) 78.70(9) 92.54(9) yes
O1 Cr O3 3_655 . . 123.69(7) 121.58(9) 125.63(7) yes
O1 Cr O3 3_655 . 7_646 166.28(14) 161.13(14) 170.15(16) yes
O1 Cr O3 3_655 . 2_655 44.78(7) 44.17(6) 45.46(6) yes
O1 Cr O3 3_655 . 2_656 83.15(9) 75.35(8) 90.43(8) yes
O1 Cr O3 3_655 . 8_444 94.95(10) 92.88(13) 96.55(10) yes
O3 Cr O3 1_554 . . 94.79(10) 90.18(11) 105.42(11) yes
O3 Cr O3 1_554 . 7_646 81.00(15) 78.87(17) 84.60(18) yes
O3 Cr O3 1_554 . 2_655 83.77(10) 73.55(11) 87.76(11) yes
O3 Cr O3 1_554 . 2_656 165.37(10) 164.11(8) 166.56(14) yes
O3 Cr O3 1_554 . 8_444 109.39(15) 106.60(18) 112.14(17) yes
O3 Cr O3 7_646 . 1_554 81.00(15) 78.87(18) 84.60(17) yes
O3 Cr O3 7_646 . . 54.90(12) 53.29(13) 57.36(17) yes
O3 Cr O3 7_646 . 2_655 135.65(13) 131.02(16) 137.13(13) yes
O3 Cr O3 7_646 . 2_656 109.39(15) 106.60(17) 112.14(19) yes
O3 Cr O3 7_646 . 8_444 92.28(13) 90.91(9) 94.19(17) yes
O3 Cr O3 2_656 . 1_554 165.37(10) 164.11(8) 166.56(14) yes
O3 Cr O3 2_656 . . 83.77(10) 73.54(11) 87.77(11) yes
O3 Cr O3 2_656 . 7_646 109.39(15) 106.60(18) 112.14(17) yes
O3 Cr O3 2_656 . 2_655 94.79(10) 90.18(11) 105.42(11) yes
O3 Cr O3 2_656 . 8_444 80.99(15) 78.86(17) 84.60(18) yes
O3 Cr O3 8_444 . 1_554 109.39(15) 106.60(17) 112.14(19) yes
O3 Cr O3 8_444 . . 135.65(13) 131.02(16) 137.12(13) yes
O3 Cr O3 8_444 . 7_646 92.28(13) 90.91(10) 94.19(18) yes
O3 Cr O3 8_444 . 2_655 54.90(12) 53.30(13) 57.35(17) yes
O3 Cr O3 8_444 . 2_656 80.99(15) 78.86(18) 84.60(17) yes
P O2 P . . 2_756 143.3(3) 140.1(4) 144.9(2) yes


#=======================================================================
data_alpha1-Cr2P2O7_supercell
#=======================================================================

_audit_creation_method                   'Jana2000 Version : 04/11/2005'


# 1. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic     2006-01-05
_journal_date_to_coeditor                ?
_journal_date_from_coeditor       2006-03-20
_journal_date_accepted            2006-03-20
_journal_date_printers_first      2006-04-25
_journal_date_printers_final             ?
_journal_date_proofs_out          2006-05-02
_journal_date_proofs_in           2006-05-08
_journal_coeditor_name                   ?
_journal_coeditor_code            SN5033
_journal_coeditor_notes                 
; ?
;
_journal_techeditor_code          B061023
_journal_paper_category          FA
_journal_techeditor_notes               
; ?
;
_journal_coden_ASTM               ASBSDK
_journal_name_full                'Acta Crystallographica, Section B'
_journal_year                     2006
_journal_volume                   62
_journal_issue                    04
_journal_page_first               556
_journal_page_last                566
_journal_suppl_publ_number               ?
_journal_suppl_publ_pages                ?

#=======================================================================

# 2. SUBMISSION DETAILS

_publ_contact_author_name                'Lukas Palatinus'
_publ_contact_author_address            
;
Academy of Sciences of the Czech Republic
Institute of Physics
Na Slovance 2
182 21 Praha 8
Czech Republic
;
_publ_contact_author_email               'palat@fzu.cz'
_publ_contact_author_fax                 ?
_publ_contact_author_phone               ?

_publ_requested_journal                  'Acta Crystallographica Section B'
_publ_requested_category                 ?


#=======================================================================

# 3. TITLE AND AUTHOR LIST

_publ_section_title                     
;
The incommensurately and commensurately modulated 
crystal structures of chromium(II) diphosphate
;
_publ_section_title_footnote            
; ?
;
loop_
 _publ_author_name                                           
 _publ_author_address                                        

'Palatinus, Lukas'
;
Academy of Sciences of the Czech Republic
Institute of Physics
Na Slovance 2
182 21 Praha 8
Czechia
;

'Dusek, Michal'
;
Academy of Sciences of the Czech Republic
Institute of Physics
Na Slovance 2
182 21 Praha 8
Czechia
;

'El Bali, Brahim'
;
Laboratory of Mineral Solid Chemistry
Department of Chemistry 
Faculty of Sciences
Po Box 624  
60000 Oujda 
Morocco
;

'Glaum, Robert'
;
Department of Inorganic Chemistry
University of Bonn
Gerhard-Domagk-Strasse 1
D-53121 Bonn
Germany
;
#=======================================================================

# 4. TEXT

_publ_section_synopsis                  
; ?
;
_publ_section_abstract                  
; ?
;
_publ_section_comment                   
; ?
;
_publ_section_introduction              
; ?
;
_publ_section_experimental              
; ?
;
_publ_section_exptl_prep                
; ?
;
_publ_section_exptl_refinement          
; ?
;
_publ_section_exptl_solution            
; ?
;
_publ_section_discussion                
; ?
;
_publ_section_acknowledgements          
; ?
;
_publ_section_references                
;
Becker, P. J. & Coppens, P. (1974). Acta Cryst. A30, 129-153.

Oxford Diffraction (2004). Crysalis CCD, CCD data collection GUI.
Oxford Diffraction Ltd., Oxford, UK. 

Oxford Diffraction (2004). Crysalis RED, CCD data reduction GUI.
Oxford Diffraction Ltd., Oxford, UK. 
 
Petricek, V., Dusek, M. & Palatinus L. (2000). Jana2000.
Structure Determination Software Programs.
Institute of Physics, Praha, Czech Republic.
 
Brandenburg, K. (1999). DIAMOND. Version. 2.1c.
Crystal Impact GbR, Bonn, Germany.

Palatinus, L. (2004). Acta Cryst. A60, 604-610.

van Smaalen, S. & Palatinus, L. & Schneider, M. (2003).
Acta Cryst. A59, 459-469.
;

# 5. CHEMICAL DATA

_chemical_name_systematic               
; ?
;
_chemical_name_common                    'chromium(II) diphosphate'
_chemical_formula_moiety                 ?
_chemical_formula_structural             'Cr2 (P2 O7)'
_chemical_formula_iupac                  'Cr2 (P2 O7)'
_chemical_formula_sum                    'Cr2 O7 P2'
_chemical_formula_weight                 277.9          
_chemical_melting_point                  ?
_chemical_compound_source                ?

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting                   monoclinic
_symmetry_space_group_name_H-M           'I2/c'
_symmetry_space_group_name_Hall          -I2yc
loop_
 _symmetry_equiv_pos_site_id                                 
 _symmetry_equiv_pos_as_xyz                                  
 1   x,y,z
 2   -x,y,1/2-z
 3   -x,-y,-z
 4   x,-y,1/2+z
 5   1/2+x,1/2+y,1/2+z
 6   1/2-x,1/2+y,-z
 7   1/2-x,1/2-y,1/2-z
 8   1/2+x,1/2-y,z
_cell_length_a                           21.1392        
_cell_length_b                           8.4073         
_cell_length_c                           9.2788         
_cell_angle_alpha                        90             
_cell_angle_beta                         108.708        
_cell_angle_gamma                        90             
_cell_volume                             1561.934       
_cell_formula_units_Z                    12

_cell_measurement_reflns_used            4589
_cell_measurement_theta_min              2.8084
_cell_measurement_theta_max              26.4976
_cell_measurement_temperature            140
_cell_special_details                   
; ?
;

_exptl_crystal_density_diffrn            3.5446         
_exptl_crystal_density_meas              ?              
_exptl_crystal_density_method            ?              
_exptl_crystal_F_000                     1608           

_exptl_absorpt_coefficient_mu            4.769          
_exptl_crystal_description               'irregular column'
_exptl_crystal_size_max                  0.14
_exptl_crystal_size_mid                  0.09
_exptl_crystal_size_min                  0.04
_exptl_crystal_colour                    blue
_exptl_absorpt_correction_type           'gaussian'
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.27p5 beta
Analytical numeric absorption correction using a multifaceted crystal
model.
;         

_exptl_absorpt_correction_T_min          0.43451          
_exptl_absorpt_correction_T_max          0.67729        

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details                   ?

_diffrn_ambient_temperature              140            
_diffrn_radiation_type                   'Mo K\a'
_diffrn_radiation_wavelength             0.71073
_diffrn_radiation_source                 'X-ray tube'
_diffrn_radiation_monochromator          'graphite'
_diffrn_measurement_device_type          'Oxford Diffraction CCD'
_diffrn_detector_area_resol_mean         8.3438
_diffrn_measurement_method               
'Rotation method data acquisition using \w scans'

_diffrn_reflns_number                    13281
_diffrn_reflns_theta_min                 3.35 
_diffrn_reflns_theta_max                 26.56
_diffrn_reflns_theta_full                26.56
_diffrn_measured_fraction_theta_max      ?
_diffrn_measured_fraction_theta_full     1.00
_diffrn_reflns_av_R_equivalents          0.0143
_diffrn_reflns_av_sigmaI/netI            0.0050
_diffrn_reflns_limit_h_min               -26              
_diffrn_reflns_limit_h_max               26            
_diffrn_reflns_limit_k_min               -10             
_diffrn_reflns_limit_k_max               10
_diffrn_reflns_limit_l_min               -11             
_diffrn_reflns_limit_l_max               11            
_diffrn_reflns_reduction_process
; Integration of the CCD images was done by program Crysalis RED 
(Oxford diffraction, 2004). The same program was used for indexing of the 
crystal shape, its refinement, absorption correction and data scaling. 
;

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details                 
;
This sturcutre was obtained by transformation of the superspace
struture model into the supercell description. It has not been refined,
only zero refinement cycles have been run to obtain the R-factors.
For this reason also the standard deviations of the atomic positions
and distances are missing. For the refinement details interested reader
should refer to the CIF of the modulated structure model, that has been
deposited together with this CIF.
;

_reflns_number_total                     1598           
_reflns_number_gt                        1466           
_reflns_threshold_expression             'I>3\s(I)'     

_refine_ls_structure_factor_coef         F              
_refine_ls_R_factor_gt                   2.05
_refine_ls_wR_factor_gt                  3.96
_refine_ls_R_factor_all                  2.48
_refine_ls_wR_factor_ref                 4.35           
_refine_ls_goodness_of_fit_ref           1.74           
_refine_ls_goodness_of_fit_gt            1.66           
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 ?              
_refine_ls_number_parameters             ?              
_refine_ls_number_restraints             ?
_refine_ls_number_constraints            ?
_refine_ls_weighting_scheme              sigma          
_refine_ls_weighting_details             'w=1/(\s^2^(F)+0.0004F^2^)'
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  ?
_refine_ls_shift/su_mean                 ?
_refine_diff_density_max                 ?
_refine_diff_density_min                 ?
_refine_ls_extinction_method
 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef               0.03852

loop_
 _atom_type_symbol                                           
 _atom_type_scat_dispersion_real                             
 _atom_type_scat_dispersion_imag                             
 _atom_type_scat_source                                      
 Cr   0.321   0.624
 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
 P    0.102   0.094
 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
 O    0.011   0.006
 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'

_computing_data_collection                
'Crysalis CCD (Oxford diffraction, 2004)'
_computing_cell_refinement                
'Crysalis CCD (Oxford diffraction, 2004)'
_computing_data_reduction                 
'Crysalis CCD (Oxford diffraction, 2004)'
_computing_structure_solution             
'(BayMEM; van Smaalen et al., 2003)'
_computing_structure_refinement           
'(Jana2000; Petricek et al., 2000)'
_computing_molecular_graphics
'(Diamond; Brandenburg et al., 2005)'
_computing_publication_material         
 '(Jana2000; Petricek et al., 2000)'

#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
 _atom_site_label                                            
 _atom_site_type_symbol                                      
 _atom_site_fract_x                                          
 _atom_site_fract_y                                          
 _atom_site_fract_z                                          
 _atom_site_adp_type                                         
 _atom_site_U_iso_or_equiv                                   
 _atom_site_symmetry_multiplicity                            
 _atom_site_occupancy                                        
 _atom_site_calc_flag                                        
 _atom_site_refinement_flags                                 
 _atom_site_disorder_assembly                                
 _atom_site_disorder_group                                   
  P-1 P 0.26637 -0.016404 0.298253 Uani 0.0041 8 1 d . . .
  P-2 P 0.605125 -0.012662 0.283663 Uani 0.0041 8 1 d . . .
  P-3 P 0.9363 -0.017968 0.790748 Uani 0.0041 8 1 d . . .
  O1-1 O 0.215454 -0.004228 0.138077 Uani 0.0057 8 1 d . . .
  O1-2 O 0.544184 -0.001568 0.138518 Uani 0.0057 8 1 d . . .
  O1-3 O 0.879031 0.008382 0.138295 Uani 0.0057 8 1 d . . .
  O2-1 O 0.335982 -0.066992 0.278751 Uani 0.0086 8 1 d . . .
  O2-2 O 1 -0.083281 0.75 Uani 0.0086 4 1 d . . .
  O3-1 O 0.251667 -0.155888 0.386693 Uani 0.0065 8 1 d . . .
  O3-2 O 0.597313 -0.147007 0.385089 Uani 0.0068 8 1 d . . .
  O3-3 O 0.950247 -0.141609 0.365348 Uani 0.0093 8 1 d . . .
  O3-4 O 0.271849 -0.140358 0.880569 Uani 0.0068 8 1 d . . .
  O3-5 O 0.621092 -0.143655 0.862703 Uani 0.0098 8 1 d . . .
  O3-6 O 0.923398 -0.148771 0.891108 Uani 0.0059 8 1 d . . .
  Cr-1 Cr 0.17817 -0.188629 -0.010977 Uani 0.005 8 1 d . . .
  Cr-2 Cr 0.490328 -0.188103 0.011986 Uani 0.0046 8 1 d . . .
  Cr-3 Cr 0.835755 -0.185473 -0.003236 Uani 0.0042 8 1 d . . .

loop_
 _atom_site_aniso_label                                      
 _atom_site_aniso_type_symbol                                
 _atom_site_aniso_U_11                                       
 _atom_site_aniso_U_22                                       
 _atom_site_aniso_U_33                                       
 _atom_site_aniso_U_12                                       
 _atom_site_aniso_U_13                                       
 _atom_site_aniso_U_23                                       
 P-1 P 0.003168 0.004376 0.004109 -0.000111 0.000455 0.000052
 P-2 P 0.003168 0.004376 0.004109 -0.000111 0.000455 0.000052
 P-3 P 0.003168 0.004376 0.004109 -0.000111 0.000455 0.000052
 O1-1 O 0.005788 0.00439 0.005764 0 0.000374 0
 O1-2 O 0.005788 0.00439 0.005764 0 0.000374 0
 O1-3 O 0.005788 0.00439 0.005764 0 0.000374 0
 O2-1 O 0.00459 0.011956 0.010189 0 0.003619 0
 O2-2 O 0.00459 0.011956 0.010189 0 0.003619 0
 O3-1 O 0.006032 0.006037 0.007129 0.000102 0.001703 0.000363
 O3-2 O 0.00522 0.008336 0.006186 0.001441 0.001088 0.001437
 O3-3 O 0.010033 0.006571 0.007982 0.000222 -0.001703 0.001243
 O3-4 O 0.006133 0.006997 0.006413 0.0011 0.000722 0.001613
 O3-5 O 0.010744 0.006496 0.008714 0.000077 -0.001872 0.000303
 O3-6 O 0.004427 0.007455 0.006171 0.00058 0.002246 0.00113
 Cr-1 Cr 0.005768 0.003058 0.004253 0.000145 -0.001105 -0.000056
 Cr-2 Cr 0.004813 0.003072 0.004359 -0.00029 -0.00074 0.000112
 Cr-3 Cr 0.003879 0.00309 0.004469 0.000145 -0.000383 -0.000056

#=======================================================================

# 10. MOLECULAR GEOMETRY

loop_
 _geom_bond_atom_site_label_1                                
 _geom_bond_atom_site_label_2                                
 _geom_bond_site_symmetry_1                                  
 _geom_bond_site_symmetry_2                                  
 _geom_bond_distance                                         
 _geom_bond_publ_flag                                        
P-1 O1-1 . . 1.5335 yes
P-1 O2-1 . . 1.5968 yes
P-1 O3-1 . . 1.5195 yes
P-1 O3-4 . 4_554 1.509 yes
P-2 O1-2 . . 1.5392 yes
P-2 O2-1 . 2_655 1.5989 yes
P-2 O3-2 . . 1.5127 yes
P-2 O3-5 . 4_554 1.49 yes
P-3 O1-3 . 4_555 1.541 yes
P-3 O2-2 . . 1.6076 yes
P-3 O3-3 . 4_555 1.495 yes
P-3 O3-6 . . 1.5211 yes
Cr-1 O1-1 . . 2.0587 yes
Cr-1 O1-3 . 3_655 2.0586 yes
Cr-1 O3-1 . 7_545 2.035 yes
Cr-1 O3-4 . 1_554 2.5253 yes
Cr-1 O3-5 . 8_444 1.9775 yes
Cr-2 O1-2 . . 2.068 yes
Cr-2 O1-2 . 3_655 2.0909 yes
Cr-2 O3-2 . 2_655 2.3662 yes
Cr-2 O3-3 . 7_645 2.0015 yes
Cr-2 O3-6 . 8_444 2.0304 yes
Cr-3 O1-1 . 3_655 2.1005 yes
Cr-3 O1-3 . . 2.1088 yes
Cr-3 O3-1 . 2_655 2.4348 yes
Cr-3 O3-2 . 7_645 2.0475 yes
Cr-3 O3-4 . 8_544 2.0487 yes
Cr-3 O3-6 . 1_554 2.3778 yes


loop_
 _geom_angle_atom_site_label_1                               
 _geom_angle_atom_site_label_2                               
 _geom_angle_atom_site_label_3                               
 _geom_angle_site_symmetry_1                                 
 _geom_angle_site_symmetry_2                                 
 _geom_angle_site_symmetry_3                                 
 _geom_angle                                                 
 _geom_angle_publ_flag                                       
O1-1 P-1 O2-1 . . . 107.085 yes
O1-1 P-1 O3-1 . . . 111.924 yes
O1-1 P-1 O3-4 . . 4_554 110.385 yes
O2-1 P-1 O3-1 . . . 102.193 yes
O2-1 P-1 O3-4 . . 4_554 111.474 yes
O3-1 P-1 O3-4 . . 4_554 113.359 yes
O1-2 P-2 O2-1 . . 2_655 103.343 yes
O1-2 P-2 O3-2 . . . 111.214 yes
O1-2 P-2 O3-5 . . 4_554 111.785 yes
O2-1 P-2 O3-2 2_655 . . 105.372 yes
O2-1 P-2 O3-5 2_655 . 4_554 110.517 yes
O3-2 P-2 O3-5 . . 4_554 113.893 yes
O1-3 P-3 O2-2 4_555 . . 105.823 yes
O1-3 P-3 O3-3 4_555 . 4_555 110.995 yes
O1-3 P-3 O3-6 4_555 . . 110.944 yes
O2-2 P-3 O3-3 . . 4_555 111.085 yes
O2-2 P-3 O3-6 . . . 103.017 yes
O3-3 P-3 O3-6 4_555 . . 114.38 yes
O1-1 Cr-1 O1-3 . . 3_655 81.895 yes
O1-1 Cr-1 O3-1 . . 7_545 92.902 yes
O1-1 Cr-1 O3-4 . . 1_554 88.081 yes
O1-1 Cr-1 O3-5 . . 8_444 164.681 yes
O1-3 Cr-1 O3-1 3_655 . 7_545 170.146 yes
O1-3 Cr-1 O3-4 3_655 . 1_554 92.543 yes
O1-3 Cr-1 O3-5 3_655 . 8_444 92.885 yes
O3-1 Cr-1 O3-4 7_545 . 1_554 78.866 yes
O3-1 Cr-1 O3-5 7_545 . 8_444 94.192 yes
O3-4 Cr-1 O3-5 1_554 . 8_444 106.604 yes
O1-2 Cr-2 O1-2 . . 3_655 79.131 yes
O1-2 Cr-2 O3-2 . . 2_655 91.138 yes
O1-2 Cr-2 O3-3 . . 7_645 95.093 yes
O1-2 Cr-2 O3-6 . . 8_444 170.072 yes
O1-2 Cr-2 O1-2 3_655 . . 79.131 yes
O1-2 Cr-2 O3-2 3_655 . 2_655 90.434 yes
O1-2 Cr-2 O3-3 3_655 . 7_645 161.128 yes
O1-2 Cr-2 O3-6 3_655 . 8_444 96.555 yes
O3-2 Cr-2 O3-3 2_655 . 7_645 107.745 yes
O3-2 Cr-2 O3-6 2_655 . 8_444 79.893 yes
O3-3 Cr-2 O3-6 7_645 . 8_444 91.721 yes
O1-1 Cr-3 O1-3 3_655 . . 79.739 yes
O1-1 Cr-3 O3-1 3_655 . 2_655 82.381 yes
O1-1 Cr-3 O3-2 3_655 . 7_645 167.637 yes
O1-1 Cr-3 O3-4 3_655 . 8_544 95.875 yes
O1-1 Cr-3 O3-6 3_655 . 1_554 88.666 yes
O1-3 Cr-3 O3-1 . . 2_655 83.335 yes
O1-3 Cr-3 O3-2 . . 7_645 96.369 yes
O1-3 Cr-3 O3-4 . . 8_544 163.993 yes
O1-3 Cr-3 O3-6 . . 1_554 85.223 yes
O3-1 Cr-3 O3-2 2_655 . 7_645 108.969 yes
O3-1 Cr-3 O3-4 2_655 . 8_544 80.819 yes
O3-1 Cr-3 O3-6 2_655 . 1_554 166.557 yes
O3-2 Cr-3 O3-4 7_645 . 8_544 90.912 yes
O3-2 Cr-3 O3-6 7_645 . 1_554 79.281 yes
O3-4 Cr-3 O3-6 8_544 . 1_554 110.196 yes
P-1 O2-1 P-2 . . 2_655 144.871 yes
P-3 O2-2 P-3 . . 2_756 140.055 yes







