# The test is based in the P1-2002/20/b204675j/b204675j.txt input
# file, obtained from the ESI for the Perkin Transactions 1, year
# 2002, issue 20, p. 2288 publication

# Data in this test file are truncated for brevity!

data_global
_journal_coden_Cambridge              207
_journal_name_full                   'Perkin Transactions 1'

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

# SUBMISSION DETAILS

_publ_contact_author_name            'Dr. R. Alan Howie'
_publ_contact_author_address
;
Department of Chemistry
University of Aberdeen
Meston Walk
Aberdeen AB24 3UE
Scotland UK
;
_publ_contact_author_email           r.a.howie@abdn.ac.uk
_publ_contact_author_fax             44(1224)272921
_publ_contact_author_phone           44(1224)272907

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

# TITLE AND AUTHOR LIST

_publ_section_title
; 
Hydroxyl group interactions in stannylated carbohydrates. Structures and
thermal stabilities of 
5-deoxy-5-C-(Ph3Sn)-1,2-O-isopropylidene-alpha-D-xylofuranose,
5-deoxy-5-C-(IPh2)-1,2-O-isopropylidene-alpha-D- and -L-xylofuranose and
5-deoxy-5-C-(I2Ph)-1,2-O-isopropylidene-alpha-D- and -L-xylofuranose. 
;


loop_
_publ_author_name
_publ_author_address
'Burnett, Lynne A.'
;
Department of Chemistry
University of Aberdeen
Meston Walk
Aberdeen AB24 3UE
Scotland UK
;

'Ferreira, Vitor F.'
;
Departamento de Quimica Inorganica
Instituto de Quimica
Universidade Federal do Rio de Janeiro
CP 68563
21945-970 Rio de Janeiro
RJ
Brazil
;

'Howie, R. Alan'
;
Department of Chemistry
University of Aberdeen
Meston Walk
Aberdeen AB24 3UE
Scotland UK
;

'Rufino, Helena'
;
Department of Chemistry
University of Aberdeen
Meston Walk
Aberdeen AB24 3UE
Scotland UK
;

'Skakle, Janet M.S.'
;
Department of Chemistry
University of Aberdeen
Meston Walk
Aberdeen AB24 3UE
Scotland UK
;

'Wardell, James L.'
;
Department of Chemistry
University of Aberdeen
Meston Walk
Aberdeen AB24 3UE
Scotland UK

and

Departamento de Quimica Inorganica
Instituto de Quimica
Universidade Federal do Rio de Janeiro
CP 68563
21945-970 Rio de Janeiro
RJ
Brazil
;

'Wardell, Solange M.S.V'
;
Departamento de Quimica Organica
Instituto de Quimica
Universidade Federal Fluminense
24020-150
Niteroi
Rio de Janeiro
Brazil
;


data_(D)-3 
_database_code_CSD                  185948
_publ_requested_journal  test

_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
5-Deoxy-1,2-O-isopropylidene-5-C-(triphenylstannyl)-alpha-
D-xylofuranose
; 
_chemical_name_common             ? 
_chemical_formula_moiety          'C26 H28 O4 Sn' 
_chemical_formula_sum 
'C26 H28 O4 Sn' 
_chemical_formula_weight          523.17 
_chemical_melting_point           '428-430 (dec)'
_chemical_absolute_configuration  rmad

loop_ 
_atom_type_symbol 
_atom_type_description 
_atom_type_scat_dispersion_real 
_atom_type_scat_dispersion_imag 
_atom_type_scat_source 
'C'  'C'   0.0033   0.0016 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'H'  'H'   0.0000   0.0000 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'O'  'O'   0.0106   0.0060 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Sn'  'Sn'  -0.6537   1.4246 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_symmetry_cell_setting            monoclinic 
_symmetry_space_group_name_H-M    'P 21' 

loop_ 
_symmetry_equiv_pos_as_xyz 
'x, y, z' 
'-x, y+1/2, -z' 

_cell_length_a                    12.820(10) 
_cell_length_b                    6.658(6) 
_cell_length_c                    14.427(12) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  97.78(6) 
_cell_angle_gamma                 90.00 
_cell_volume                      1220.1(18) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     298(2) 
_cell_measurement_reflns_used     14 
_cell_measurement_theta_min       7.85 
_cell_measurement_theta_max       11.5 

_exptl_crystal_preparation        
'from MeOH:CHCl3 2:1 v/v as solvent'
_exptl_crystal_description        rhomb 
_exptl_crystal_colour             colourless 
_exptl_crystal_size_max           0.46 
_exptl_crystal_size_mid           0.24 
_exptl_crystal_size_min           0.18 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.424 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              532 
_exptl_absorpt_coefficient_mu     1.075 
_exptl_absorpt_correction_type    none 
# SHELXL-97 Tmin/max calc. (from xstl. dims.) 0.6377/0.8301 - 
#no corrn. applied
# _exptl_absorpt_correction_T_min   0.6377 
# _exptl_absorpt_correction_T_max   0.8301 

_exptl_special_details 
; 
?
; 

_diffrn_ambient_temperature       298(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'normal-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Nicolet P3' 
_diffrn_measurement_method        \q-2\q 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          2 
_diffrn_standards_interval_count  50 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         0 
_diffrn_reflns_number             4310 
_diffrn_reflns_av_R_equivalents   0.1248 
_diffrn_reflns_av_sigmaI/netI     0.0636 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        15 
_diffrn_reflns_limit_k_min        -7 
_diffrn_reflns_limit_k_max        7 
_diffrn_reflns_limit_l_min        -17 
_diffrn_reflns_limit_l_max        17 
_diffrn_reflns_theta_min          2.00 
_diffrn_reflns_theta_max          25.05 
_reflns_number_total              4215 
_reflns_number_gt                 3366 
_reflns_threshold_expression      I>2sigma(I) 

_computing_data_collection        
'Nicolet P3 software (Nicolet, 1980)' 
_computing_cell_refinement        
'Nicolet P3 software (Nicolet, 1980)' 
_computing_data_reduction         'RDNIC (Howie, 1980)' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'ORTEP-3 (Farrugia, 1997)' 
_computing_publication_material   SHELXL-97 

# Tag '_refine_special_details' omitted for brevity
# ...

_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details 
'calc w=1/[\s^2^(Fo^2^)+(0.1060P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      heavy 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_abs_structure_details 
'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    -0.06(6) 
_refine_ls_number_reflns          4215 
_refine_ls_number_parameters      283 
_refine_ls_number_restraints      1 
_refine_ls_R_factor_all           0.0889 
_refine_ls_R_factor_gt            0.0679 
_refine_ls_wR_factor_ref          0.1659 
_refine_ls_wR_factor_gt           0.1513 
_refine_ls_goodness_of_fit_ref    1.056 
_refine_ls_restrained_S_all       1.055 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 

loop_ 
_atom_site_label 
_atom_site_type_symbol 
_atom_site_fract_x 
_atom_site_fract_y 
_atom_site_fract_z 
_atom_site_U_iso_or_equiv 
_atom_site_adp_type 
_atom_site_occupancy 
_atom_site_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_assembly 
_atom_site_disorder_group 
Sn1 Sn 0.76484(4) 0.00000(13) 0.23761(4) 0.0457(2) Uani 1 d . . . 
C1 C 0.4673(10) -0.1002(17) 0.3771(8) 0.057(3) Uani 1 d . . . 
H1 H 0.4745 -0.1353 0.4436 0.069 Uiso 1 calc R . . 
C2 C 0.3933(11) 0.0784(17) 0.3561(9) 0.064(3) Uani 1 d . . . 
H2 H 0.3634 0.1238 0.4115 0.077 Uiso 1 calc R . . 
C3 C 0.4599(11) 0.2373(19) 0.3186(10) 0.049(3) Uani 1 d . . . 
H3A H 0.4201 0.3118 0.2668 0.058 Uiso 1 calc R . . 
C4 C 0.5483(8) 0.1144(14) 0.2858(8) 0.044(2) Uani 1 d . . . 
H4 H 0.5217 0.0577 0.2244 0.053 Uiso 1 calc R . . 
C5 C 0.6514(8) 0.2093(17) 0.2785(8) 0.058(3) Uani 1 d . . . 
H5A H 0.6788 0.2676 0.3385 0.070 Uiso 1 calc R . . 
H5B H 0.6413 0.3173 0.2330 0.070 Uiso 1 calc R . . 
C6 C 0.3108(8) -0.2014(17) 0.2875(9) 0.060(3) Uani 1 d . . . 
C7 C 0.2819(12) -0.280(2) 0.1914(12) 0.093(5) Uani 1 d . . . 
H7A H 0.2118 -0.2375 0.1677 0.139 Uiso 1 calc R . . 
H7B H 0.2851 -0.4238 0.1923 0.139 Uiso 1 calc R . . 
H7C H 0.3302 -0.2286 0.1518 0.139 Uiso 1 calc R . . 
C8 C 0.2407(13) -0.275(3) 0.3550(14) 0.117(7) Uani 1 d . . . 
H8A H 0.2584 -0.2082 0.4139 0.175 Uiso 1 calc R . . 
H8B H 0.2500 -0.4174 0.3636 0.175 Uiso 1 calc R . . 
H8C H 0.1686 -0.2475 0.3307 0.175 Uiso 1 calc R . . 
O1 O 0.4186(8) -0.2574(14) 0.3218(8) 0.064(3) Uani 1 d . . . 
O2 O 0.3154(5) 0.009(2) 0.2846(5) 0.073(2) Uani 1 d . . . 
O3 O 0.5028(8) 0.3684(12) 0.3924(6) 0.070(2) Uani 1 d . . . 
H3 H 0.4927 0.4854 0.3758 0.105 Uiso 1 calc R . . 
O4 O 0.5632(5) -0.0487(9) 0.3516(5) 0.053(2) Uani 1 d . . . 
C9 C 0.8840(8) 0.1601(17) 0.1796(8) 0.054(3) Uani 1 d . . . 
C10 C 0.9913(9) 0.1327(19) 0.2097(9) 0.066(3) Uani 1 d . . . 
H10 H 1.0121 0.0389 0.2564 0.079 Uiso 1 calc R . . 
C11 C 1.0676(10) 0.242(3) 0.1719(12) 0.086(4) Uani 1 d . . . 
H11 H 1.1386 0.2225 0.1934 0.103 Uiso 1 calc R . . 
C12 C 1.0372(11) 0.377(2) 0.1030(12) 0.088(4) Uani 1 d . . . 
H12 H 1.0883 0.4513 0.0780 0.105 Uiso 1 calc R . . 
C13 C 0.9337(12) 0.408(2) 0.0695(10) 0.085(4) Uani 1 d . . . 
H13 H 0.9143 0.4990 0.0214 0.102 Uiso 1 calc R . . 
C14 C 0.8577(10) 0.2998(19) 0.1089(9) 0.069(3) Uani 1 d . . . 
H14 H 0.7870 0.3219 0.0871 0.083 Uiso 1 calc R . . 
C15 C 0.8300(8) -0.1936(15) 0.3466(7) 0.050(2) Uani 1 d . . . 
C16 C 0.8089(9) -0.180(2) 0.4388(8) 0.067(3) Uani 1 d . . . 
H16 H 0.7654 -0.0774 0.4551 0.081 Uiso 1 calc R . . 
C17 C 0.8511(9) -0.314(2) 0.5064(9) 0.073(4) Uani 1 d . . . 
H17 H 0.8364 -0.3002 0.5674 0.088 Uiso 1 calc R . . 
C18 C 0.9141(10) -0.468(3) 0.4850(9) 0.079(5) Uani 1 d . . . 
H18 H 0.9415 -0.5586 0.5308 0.094 Uiso 1 calc R . . 
C19 C 0.9370(11) -0.487(4) 0.3944(9) 0.089(4) Uani 1 d . . . 
H19 H 0.9798 -0.5907 0.3790 0.107 Uiso 1 calc R . . 
C20 C 0.8963(11) -0.3514(19) 0.3273(9) 0.072(3) Uani 1 d . . . 
H20 H 0.9132 -0.3649 0.2670 0.087 Uiso 1 calc R . . 
C21 C 0.6865(8) -0.1871(15) 0.1281(7) 0.047(2) Uani 1 d . . . 
C22 C 0.6048(8) -0.3116(15) 0.1461(8) 0.053(2) Uani 1 d . . . 
H22 H 0.5837 -0.3125 0.2052 0.063 Uiso 1 calc R . . 
C23 C 0.5549(10) -0.4336(17) 0.0771(9) 0.069(4) Uani 1 d . . . 
H23 H 0.4993 -0.5147 0.0896 0.082 Uiso 1 calc R . . 
C24 C 0.5869(10) -0.4368(19) -0.0114(9) 0.074(4) Uani 1 d . . . 
H24 H 0.5537 -0.5203 -0.0581 0.089 Uiso 1 calc R . . 
C25 C 0.6684(10) -0.314(2) -0.0285(8) 0.068(3) Uani 1 d . . . 
H25 H 0.6906 -0.3142 -0.0873 0.082 Uiso 1 calc R . . 
C26 C 0.7171(9) -0.1911(18) 0.0402(8) 0.057(3) Uani 1 d . . . 
H26 H 0.7720 -0.1088 0.0273 0.069 Uiso 1 calc R . . 

# ...
# The rest of the data omitted for brevity.
# ...
