Tetragonal polymorph of the 1:1 adduct of sulfathiazole with pyridine
Tatiana N. Drebushchak; Mikhail A. Mikhailenko; Elena V. Boldyreva; Tatyana P. Shakhtshneider; Acta Crystallographica Section E 62 (2006) o2669–o2671; doi:10.1107/S1600536806020101

data_2209459
_publ_section_title
;
 Tetragonal polymorph of the 1:1 adduct of sulfathiazole with pyridine
;
_journal_coeditor_code           CV2061
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2669
_journal_page_last               o2671
_journal_paper_doi               10.1107/S1600536806020101
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C9 H9 N3 O2 S2 , C5 H5 N'
_chemical_formula_moiety         'C9 H9 N3 O2 S2 , C5 H5 N'
_chemical_formula_sum            'C14 H14 N4 O2 S2'
_chemical_formula_weight         334.43
_chemical_name_common
'sulfathiazole adduct with pyridine, tetragonal form'
_chemical_name_systematic
;
sulfathiazole--pyridine (1/1)
;
_space_group_IT_number           76
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4w'
_symmetry_space_group_name_H-M   'P 41'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'X-RED, SHELXL97'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.670(2)
_cell_length_b                   8.670(2)
_cell_length_c                   20.927(10)
_cell_measurement_reflns_used    69
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      14.6
_cell_measurement_theta_min      10.1
_cell_volume                     1573.1(9)
_computing_cell_refinement       STADI4
_computing_data_collection       'STADI4 (Stoe & Cie, 1997)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1997)'
_computing_molecular_graphics
'PLATON (Spek, 2003) and PowderCell (Kraus & Nolze, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe STADI-4 four-circle D094'
_diffrn_measurement_method
;
Scan width (\w) = 2.20--2.40, scan ratio 2\q:\q = 1.00
I(Net) and \s(I) calculated according to Blessing (1987)
;
_diffrn_radiation_monochromator  'planar graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0827
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            2518
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        38.0
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.350
_exptl_absorpt_correction_T_max  0.8741
_exptl_absorpt_correction_T_min  0.7714
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pyramid
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.279
_refine_ls_abs_structure_details 'Flack (1983), with 1006 Friedel pairs'
_refine_ls_abs_structure_Flack   0.31(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2518
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.1216
_refine_ls_R_factor_gt           0.0640
_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^)+(0.03P)^2^+1.3187P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1322
_reflns_number_gt                1726
_reflns_number_total             2518
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cv2061.cif
_cod_data_source_block           I
_cod_original_cell_volume        1573.2(9)
_cod_database_code               2209459
_cod_database_fobs_code          2209459