A 2:1 sulfamethazine‒theophylline cocrystal exhibiting two tautomers of sulfamethazine
Lu, Jie; Cruz-Cabeza, Aurora J.; Rohani, Sohrab; Jennings, Michael C.; Acta Crystallographica Section C 67 (2011) o306–o309; doi:10.1107/S0108270111024280

data_2018179
_publ_section_title
;
 A 2:1 sulfamethazine--theophylline cocrystal exhibiting two tautomers
 of sulfamethazine
;
_journal_coeditor_code           GA3166
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o306
_journal_page_last               o309
_journal_paper_doi               10.1107/S0108270111024280
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '2C12 H14 N4 O2 S , C7 H8 N4 O2'
_chemical_formula_moiety         '2C12 H14 N4 O2 S, C7 H8 N4 O2'
_chemical_formula_sum            'C31 H36 N12 O6 S2'
_chemical_formula_weight         736.84
_chemical_name_systematic
;
4-amino-<i>N</i>-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
4-amino-<i>N</i>-(4,6-dimethyl-1,2-dihydropyrimidin-2-ylidene)benzenesulfonamide
1,3-dimethyl-7<i>H</i>-purine-2,6-dione
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.835(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.8827(6)
_cell_length_b                   8.1004(3)
_cell_length_c                   27.7913(10)
_cell_measurement_reflns_used    9971
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.56
_cell_measurement_theta_min      2.62
_cell_volume                     3573.7(2)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            46924
_diffrn_reflns_theta_full        26.66
_diffrn_reflns_theta_max         26.66
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_T_max  0.9569
_exptl_absorpt_correction_T_min  0.8999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.411
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         7364
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0395
_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^)+(0.0504P)^2^+1.5617P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1096
_reflns_number_gt                5968
_reflns_number_total             7364
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ga3166.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2018179
_cod_database_fobs_code          2018179