4-Amino-<i>N</i>-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide–4-nitrobenzoic acid (1/1)
Smith, Graham; Wermuth, Urs D.; Acta Crystallographica Section E 68 (2012) o1649–o1650; doi:10.1107/S1600536812019563

data_2235004
_publ_section_title
;
 4-Amino-<i>N</i>-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide--4-nitrobenzoic
 acid (1/1)
;
_journal_coeditor_code           GK2481
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1649
_journal_page_last               o1650
_journal_paper_doi               10.1107/S1600536812019563
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C7 H5 N O4, C12 H14 N4 O2 S'
_chemical_formula_moiety         'C7 H5 N O4, C12 H14 N4 O2 S'
_chemical_formula_sum            'C19 H19 N5 O6 S'
_chemical_formula_weight         445.46
_chemical_melting_point          482
_chemical_name_common
'sulfamethazine 4-nitrobenzoic acid (1:1) adduct'
_chemical_name_systematic
;
4-Amino-<i>N</i>-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide--4-nitrobenzoic
acid (1/1)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.810(4)
_cell_angle_beta                 92.841(4)
_cell_angle_gamma                96.090(4)
_cell_formula_units_Z            4
_cell_length_a                   8.3483(3)
_cell_length_b                   13.8354(6)
_cell_length_c                   17.9813(8)
_cell_measurement_reflns_used    10792
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.66
_cell_measurement_theta_min      3.15
_cell_volume                     2062.22(15)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement
'SHELXL97 (Sheldrick, 2008) in WinGX (Farrugia, 1999)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 16.0774
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-S CCD detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25486
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.15
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.205
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2010)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.405
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         8077
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0540P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0925
_reflns_number_gt                6075
_reflns_number_total             8077
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2481.cif
_cod_data_source_block           I
_cod_original_cell_volume        2062.23(15)
_cod_database_code               2235004
_cod_database_fobs_code          2235004