data_RAMM013_publ
_journal_coeditor_code           VN2124
_journal_date_accepted           2017-01-04
_journal_date_recd_electronic    2017-01-02
_journal_issue                   2
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              133
_journal_page_last               136
_journal_paper_category          GI
_journal_paper_doi               10.1107/S2056989017000135
_journal_volume                  73
_journal_year                    2017
_chemical_formula_analytical     'C6 H7 Cs O7'
_chemical_formula_iupac          'Cs +, C6 H7 O7 -'
_chemical_formula_moiety         'Cs +, C6 H7 O7 -'
_chemical_formula_structural     'Cs H2 C6 H5 O7'
_chemical_formula_sum            'C6 H7 Cs O7'
_chemical_formula_weight         323.97
_chemical_name_common            'cesium dihydrogen citrate'
_chemical_name_systematic        'cesium dihydrogen citrate'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.7362(2)
_cell_length_b                   20.53510(16)
_cell_length_c                   5.1682(5)
_cell_measurement_temperature    300
_cell_volume                     927.17(9)
_computing_data_collection
;
<i>DIFFRAC.Measurement</i> (Bruker, 2009)
;
_computing_molecular_graphics
;
DIAMOND (Crystal Impact, 2015)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
(GSAS, Larson & Von Dreele, 2004)
;
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type  'Bruker D2 Phaser'
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 3
 Surface roughness abs. correction (Suortti)
Terms =      0.0000         0.0000
Correction is not refined.
;
_exptl_crystal_density_diffrn    2.321
_pd_block_id                     2015-05-30T10:16|RAMM013|James_A._Kaduk|D2
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_meas_2theta_range_inc        0.02021
_pd_meas_2theta_range_max        70.00603
_pd_meas_2theta_range_min        4.9978
_pd_meas_number_of_points        3217
_pd_meas_scan_method             step
_pd_phase_name                   'Cs (H2 C6 H5 O7)'
_pd_prep_temperature             295
_pd_proc_2theta_range_inc        0.02021
_pd_proc_2theta_range_max        70.05003
_pd_proc_2theta_range_min        5.0418
_pd_proc_info_datetime           2015-05-30T10:16:47
_pd_proc_ls_background_function
;   GSAS Background function number 1 with  6 terms.
 Shifted Chebyshev function of 1st kind
      1:    1098.70     2:   -707.295     3:    219.700     4:   -87.7806
      5:    41.2782     6:   -44.6612
;
_pd_proc_ls_peak_cutoff          0.01000
_pd_proc_ls_profile_function
;
CW Profile function number 4 with  18 terms
Pseudovoigt profile coefficients as parameterized in
P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl.
Cryst.,20,79-83.
Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
J. Appl. Cryst.,27,892-900.
Microstrain broadening by P.W. Stephens,  (1999). J. Appl.
Cryst.,32,281-289.
#1(GU)   =    1.718 #2(GV)   =    0.000 #3(GW)   =    4.751
#4(GP)   =    0.000 #5(LX)   =    2.847 #6(ptec) =     0.00
#7(trns) =     1.83 #8(shft) =   5.2787 #9(sfec) =     0.00
#10(S/L) =   0.0315 #11(H/L) =   0.0005 #12(eta) =   0.9000
#13(S400) =  1.7E-04 #14(S040) =  5.1E-06 #15(S004) =  1.4E-02
#16(S220) = -4.1E-05 #17(S202) =  5.1E-02 #18(S022) =  4.5E-04
Peak tails are ignored  where the intensity is below 0.0100 times the peak
  Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0675
_pd_proc_ls_prof_wR_expected     0.0264
_pd_proc_ls_prof_wR_factor       0.0889
_pd_proc_number_of_points        3217
_pd_spec_mounting                'standard holder'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              24
_pd_spec_size_equat              24
_pd_spec_size_thick              3
_refine_ls_goodness_of_fit_all   3.43
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_restraints     29
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.01
_refine_ls_weighting_scheme      sigma
_reflns_number_total             476
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x+1/2,+y+1/2,+z+1/2
3 +x+1/2,-y+1/2,+z
4 -x,-y,+z+1/2
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
C C1 0.1876(17) 0.0459(9) 0.281(8) 0.065(4) Uiso 1.0 4
C C2 0.347(2) 0.0446(9) 0.166(6) 0.009(9) Uiso 1.0 4
C C3 0.4423(18) 0.0965(6) 0.304(5) 0.009(9) Uiso 1.0 4
C C4 0.609(2) 0.0896(10) 0.212(7) 0.009(9) Uiso 1.0 4
C C5 0.706(2) 0.1464(9) 0.317(6) 0.065(4) Uiso 1.0 4
C C6 0.380(3) 0.1665(7) 0.241(6) 0.065(4) Uiso 1.0 4
O O7 0.130(2) -0.0065(11) 0.333(9) 0.065(4) Uiso 1.0 4
O O8 0.107(2) 0.0874(9) 0.223(13) 0.065(4) Uiso 1.0 4
O O9 0.371(5) 0.1862(12) 0.010(7) 0.065(4) Uiso 1.0 4
O O10 0.351(4) 0.2037(12) 0.418(7) 0.065(4) Uiso 1.0 4
O O11 0.716(3) 0.1978(11) 0.185(7) 0.065(4) Uiso 1.0 4
O O12 0.730(3) 0.1503(12) 0.552(7) 0.065(4) Uiso 1.0 4
O O13 0.436(3) 0.0847(9) 0.577(5) 0.065(4) Uiso 1.0 4
H H14 0.39911 -0.00564 0.19584 0.012(11) Uiso 1.0 4
H H15 0.34027 0.05603 -0.04959 0.012(11) Uiso 1.0 4
H H16 0.31496 0.11870 0.64320 0.085(6) Uiso 1.0 4
H H17 0.65810 0.04163 0.28558 0.012(11) Uiso 1.0 4
H H18 0.61212 0.09008 -0.00850 0.012(11) Uiso 1.0 4
Cs Cs19 0.0454(3) 0.20017(14) 0.7594 0.0505(15) Uiso 1.0 4
H H20 0.06940 -0.05097 0.56860 0.05 Uiso 1.0 4
H H21 0.67528 0.24300 0.25240 0.05 Uiso 1.00 4
loop_
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
_pd_meas_counts_total
. . . 8727.0
# trimmed for brevity
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_pd_refln_wavelength_id
_refln_observed_status
_refln_F_squared_meas
_refln_F_squared_calc
_refln_phase_calc
_refln_d_spacing
_gsas_i100_meas
1 1 0 1 o -81.317 2.109 0.00 8.03896 0.00
# trimmed for brevity
