2-(4-Aminobenzenesulfonamido)-4,6-dimethylpyrimidin-1-ium 2-carboxy-4,6-dinitrophenolate
Smith, Graham; Wermuth, Urs D.; Acta Crystallographica Section E 69 (2013) o472–; doi:10.1107/S1600536813005631

data_2237677
_publ_section_title
;
 2-(4-Aminobenzenesulfonamido)-4,6-dimethylpyrimidin-1-ium
 2-carboxy-4,6-dinitrophenolate
;
_journal_coeditor_code           NK2201
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o472
_journal_paper_doi               10.1107/S1600536813005631
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C12 H15 N4 O2 S +, C7 H3 N2 O7 -'
_chemical_formula_moiety         'C12 H15 N4 O2 S +, C7 H3 N2 O7 -'
_chemical_formula_sum            'C19 H18 N6 O9 S'
_chemical_formula_weight         506.46
_chemical_melting_point_gt       457
_chemical_melting_point_lt       458
_chemical_name_common            'sulfamethazine 3,5-dinitrosalicylate'
_chemical_name_systematic
;
2-(4-Aminobenzenesulfonamido)-4,6-dimethylpyrimidin-1-ium
2-carboxy-4,6-dinitrophenolate
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.258(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1691(3)
_cell_length_b                   32.0736(9)
_cell_length_c                   8.9869(3)
_cell_measurement_reflns_used    4751
_cell_measurement_temperature    200.0(10)
_cell_measurement_theta_max      28.84
_cell_measurement_theta_min      3.14
_cell_volume                     2179.23(15)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2012)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement
'SHELXL97 (Sheldrick, 2008) within WinGX (Farrugia, 2012)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      200.0(10)
_diffrn_detector_area_resol_mean 16.077
_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  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            14977
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.14
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.215
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2012)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.866
_refine_diff_density_min         -0.507
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4264
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0703
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0472P)^2^+4.2454P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1509
_refine_ls_wR_factor_ref         0.1580
_reflns_number_gt                3645
_reflns_number_total             4264
_reflns_threshold_expression     I>\2s(I)
_cod_data_source_file            nk2201.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2237677
_cod_database_fobs_code          2237677