Structural motifs in salts of sulfathiazole: implications for design of salt forms in pharmaceuticals APIs
Seaton, Colin C.; Thomas, Rayan R.; Essifaow, Eman A. A.; Nauha, Elisa; Munshi, Tasnim; Scowen, Ian J.; CrystEngComm 20 (2018) 3428–; doi:10.1039/C8CE00606G

data_7230752
_publ_section_title
;
 Structural motifs in salts of sulfathiazole: implications for design of
 salt forms in pharmaceuticals APIs
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              3428
_journal_paper_doi               10.1039/C8CE00606G
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         '2(C9 H10 N3 O2 S2), O4 S, O H2'
_chemical_formula_sum            'C18 H22 N6 O9 S5'
_chemical_formula_weight         626.71
_chemical_name_systematic        'Sulfathiazolium Sulfate Hydrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-08-15 deposited with the CCDC.
2018-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.072(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.4737(9)
_cell_length_b                   11.6240(5)
_cell_length_c                   11.7557(5)
_cell_measurement_reflns_used    6312
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.23
_cell_measurement_theta_min      2.33
_cell_volume                     2387.75(19)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29335
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.524
_diffrn_reflns_theta_min         2.104
_exptl_absorpt_coefficient_mu    0.551
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Sheldrick, G. M. (1996). SADABS. University of Gottingen, Germany.'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.468
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.174
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3526
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0421P)^2^+4.6686P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.1134
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2433
_reflns_number_total             3526
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00606g2.cif
_cod_data_source_block           EE_sulf_SO4_2_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7230749--7230753.cif.
;
_cod_database_code               7230752
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              30040