Experimental Electron Density and Neutron Diffraction Studies on the Polymorphs of Sulfathiazole.
Sovago, Ioana; Gutmann, Matthias J; Hill, J Grant; Senn, Hans Martin; Thomas, Lynne H; Wilson, Chick C; Farrugia, Louis J; Crystal growth & design 14 (2014) 1227–1239; doi:10.1021/cg401757z

data_4510053
_publ_section_title
;
 Experimental Electron Density and Neutron Diffraction Studies on the
 Polymorphs of Sulfathiazole.
;
_journal_issue                   3
_journal_name_full               'Crystal growth &amp; design'
_journal_page_first              1227
_journal_page_last               1239
_journal_paper_doi               10.1021/cg401757z
_journal_volume                  14
_journal_year                    2014
_chemical_compound_source        'as described'
_chemical_formula_moiety         'C9 H9 N3 O2 S2'
_chemical_formula_sum            'C9 H9 N3 O2 S2'
_chemical_formula_weight         255.31
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_cell_angle_alpha                90
_cell_angle_beta                 91.6430(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7891(2)
_cell_length_b                   8.48360(10)
_cell_length_c                   11.3978(2)
_cell_measurement_temperature    100(2)
_cell_volume                     1042.82(3)
_computing_cell_refinement       'SXD2001, Gutmann (2005)'
_computing_data_collection       'SXD2001, Gutmann (2005)'
_computing_data_reduction        'SXD2001, Gutmann (2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.54
_diffrn_measured_fraction_theta_max 0.064
_diffrn_measurement_device_type  'SXD beamline'
_diffrn_measurement_method       'time of flight Laue diffraction'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           neutrons
_diffrn_radiation_wavelength     0.42
_diffrn_reflns_Laue_measured_fraction_full 0.54
_diffrn_reflns_Laue_measured_fraction_max 0.064
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            3667
_diffrn_reflns_point_group_measured_fraction_full 0.54
_diffrn_reflns_point_group_measured_fraction_max 0.064
_diffrn_reflns_theta_full        19.633
_diffrn_reflns_theta_max         54.17
_diffrn_reflns_theta_min         2.358
_diffrn_source                   'ISIS neutron spallation source'
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             528
_exptl_crystal_size_max          2
_exptl_crystal_size_mid          2
_exptl_crystal_size_min          2
_refine_diff_density_max         2.078
_refine_diff_density_min         -1.395
_refine_diff_density_rms         0.355
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     226
_refine_ls_number_reflns         1686
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0724
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0685P)^2^+19.0809P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1452
_refine_ls_wR_factor_ref         0.1452
_reflns_number_gt                1685
_reflns_number_total             1686
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg401757z_si_002.cif
_cod_data_source_block           form_IV_neutron
_cod_depositor_comments
;Adding full bibliography for
 ./tmp-cod-update-bibliographies-29779/cifs/4510053.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4510053