4-[(5-Bromo-2-hydroxybenzylidene)amino]-<i>N</i>-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide‒4-bromo-2-[(<i>E</i>)-({4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl}iminio)methyl]phenolate [0.61(7)/0.39(7)]
Shad, Hazoor A.; Tahir, M. Nawaz; Chohan, Zahid H.; Acta Crystallographica Section E 65 (2009) o98–o99; doi:10.1107/S1600536808041214

data_2220491
_publ_section_title
;4-[(5-Bromo-2-hydroxybenzylidene)amino]-<i>N</i>-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide--4-bromo-2-[(<i>E</i>)-({4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl}iminio)methyl]phenolate
 [0.61(7)/0.39(7)]
;
_journal_coeditor_code           GK2160
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o98
_journal_page_last               o99
_journal_paper_doi               10.1107/S1600536808041214
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'0.61C19 H17 Br N4 O3 S, 0.39C19 H17 Br N4 O3 S'
_chemical_formula_moiety
'0.61(C19 H17 Br N4 O3 S), 0.39(C19 H17 Br N4 O3 S)'
_chemical_formula_sum            'C19 H17 Br N4 O3 S'
_chemical_formula_weight         461.34
_chemical_melting_point          497
_chemical_name_systematic
;
4-[(5-Bromo-2-hydroxybenzylidene)amino]-<i>N</i>-(4,6-dimethylpyrimidin-2-
yl)benzenesulfonamide--4-bromo-2-[(E)-({4-[(4,6-dimethylpyrimidin-2-
yl)sulfamoyl]phenyl}iminio)methyl]phenolate [61(7)/39(7)]
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.7919(9)
_cell_length_b                   13.9965(8)
_cell_length_c                   23.5117(17)
_cell_measurement_reflns_used    3428
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.42
_cell_volume                     3880.5(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'Ortep3 for Windows (Farrugia, 1997) and PLATON (Spek, 2003)'
_computing_publication_material
;
WinGx publication routines (Farrugia, 1999) and PLATON (Spek,
2003).
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker KAPPA APEXII CCD'
_diffrn_measurement_method       \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  0.0805
_diffrn_reflns_av_sigmaI/netI    0.0643
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            19597
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.42
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.255
_exptl_absorpt_correction_T_max  0.725
_exptl_absorpt_correction_T_min  0.650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.651
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         3428
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1072
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0570P)^2^+2.1678P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1312
_reflns_number_gt                1961
_reflns_number_total             3428
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2160.cif
_cod_data_source_block           I
_cod_database_code               2220491
_cod_database_fobs_code          2220491