Predicting and understanding crystal morphology: the morphology of benzoic acid and the polymorphs of sulfathiazole
McArdle, Patrick; Hu, Yun; Lyons, Aoife; Dark, Rex; CrystEngComm 12 (2010) 3119–; doi:10.1039/c001071e

data_7238215
_publ_section_title
;
 Predicting and understanding crystal morphology: the morphology of
 benzoic acid and the polymorphs of sulfathiazole
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              3119
_journal_paper_doi               10.1039/c001071e
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C9 H9 N3 O2 S2'
_chemical_formula_weight         255.31
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.022(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.5911(11)
_cell_length_b                   8.5439(4)
_cell_length_c                   15.5940(10)
_cell_measurement_reflns_used    8003
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.6864
_cell_measurement_theta_min      2.6867
_cell_volume                     2157.1(3)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.31 (release 08-01-2009 CrysAlis171 .NET)
(compiled Jan 8 2009,16:24:04)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.31 (release 08-01-2009 CrysAlis171 .NET)
(compiled Jan 8 2009,16:24:04)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.31 (release 08-01-2009 CrysAlis171 .NET)
(compiled Jan 8 2009,16:24:04)
;
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1048
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details
;
1 omega -12.00 85.00 1.0000 10.0000
omega____ theta____ kappa____ phi______ frames
- 13.5170 37.0000 180.0000 97
2 omega -47.00 44.00 1.0000 10.0000
omega____ theta____ kappa____ phi______ frames
- 13.5174 -77.0000 0.0000 91
3 omega -88.00 -32.00 1.0000 10.0000
omega____ theta____ kappa____ phi______ frames
- -11.1736 179.0000 60.0000 56
4 omega -17.00 84.00 1.0000 10.0000
omega____ theta____ kappa____ phi______ frames
- 13.5174 77.0000 330.0000 101
5 omega -59.00 39.00 1.0000 10.0000
omega____ theta____ kappa____ phi______ frames
- 13.5174 -37.0000 210.0000 98
6 omega -12.00 19.00 1.0000 10.0000
omega____ theta____ kappa____ phi______ frames
- 13.5174 37.0000 300.0000 31
7 omega -27.00 54.00 1.0000 10.0000
omega____ theta____ kappa____ phi______ frames
- 13.5174 -97.0000 26.0000 81
;
_diffrn_measurement_device_type  'Goniometer KM4/Xcalibur, detector: Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0061245042
_diffrn_orient_matrix_UB_12      0.0144355633
_diffrn_orient_matrix_UB_13      -0.0374077750
_diffrn_orient_matrix_UB_21      -0.0156636703
_diffrn_orient_matrix_UB_22      -0.0769402328
_diffrn_orient_matrix_UB_23      -0.0136394772
_diffrn_orient_matrix_UB_31      -0.0464674576
_diffrn_orient_matrix_UB_32      0.0277623661
_diffrn_orient_matrix_UB_33      -0.0184541939
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21997
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.6867
_exptl_absorpt_coefficient_mu    0.481
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.31 (release 08-01-2009 CrysAlis171 .NET)
(compiled Jan 8 2009,16:24:04)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.856
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         3845
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.856
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0447P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0748
_reflns_number_gt                2492
_reflns_number_total             3845
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c001071e.txt
_cod_data_source_block           suthaz_f3
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2157.1(2)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7238215