Structural Determination of a Novel Polymorph of Sulfathiazole–Oxalic Acid Complex in Powder Form by Solid-State NMR Spectroscopy on the Basis of Crystallographic Structure of Another Polymorph
Koike, Ryuta; Higashi, Kenjirou; Liu, Nan; Limwikrant, Waree; Yamamoto, Keiji; Moribe, Kunikazu; Crystal Growth & Design 14 (2014) 4510–; doi:10.1021/cg5005903

data_4511823
_publ_section_title
;
 Structural Determination of a Novel Polymorph of Sulfathiazole--Oxalic
 Acid Complex in Powder Form by Solid-State NMR Spectroscopy on the Basis
 of Crystallographic Structure of Another Polymorph
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4510
_journal_paper_doi               10.1021/cg5005903
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C11 H11 N3 O6 S2'
_chemical_formula_sum            'C11 H11 N3 O6 S2'
_chemical_formula_weight         345.34
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_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
_cell_angle_alpha                90.0000
_cell_angle_beta                 112.410(8)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   10.6915(6)
_cell_length_b                   10.5459(5)
_cell_length_c                   13.2126(6)
_cell_measurement_reflns_used    12722
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.11
_cell_volume                     1377.23(14)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2011)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10647
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.18
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.421
_exptl_absorpt_correction_T_max  0.893
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             712.00
_exptl_crystal_size_max          0.746
_exptl_crystal_size_mid          0.512
_exptl_crystal_size_min          0.270
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.66
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.255
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     201
_refine_ls_number_reflns         2512
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0354P)^2^+1.3809P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0901
_reflns_number_gt                2412
_reflns_number_total             2512
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cg5005903_si_002.cif
_cod_data_source_block           SX137
_cod_depositor_comments          'Adding full bibliography for 4511823.cif.'
_cod_original_cell_volume        1377.24(14)
_cod_database_code               4511823