<i>N</i>-Bromo-<i>S</i>-(4-nitrophenyl)-<i>S</i>-phenylsulfimide
Sheikh, Md. Chanmiya; Yoshimura, Toshiaki; Fujii, Takayoshi; Miyatake, Ryuta; IUCrData 2 (2017) x162033–; doi:10.1107/S2414314616020332

data_1545011
_publ_section_title
;
 <i>N</i>-Bromo-<i>S</i>-(4-nitrophenyl)-<i>S</i>-phenylsulfimide
;
_journal_coeditor_code           IS4014
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x162033
_journal_paper_doi               10.1107/S2414314616020332
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C12 H9 Br N2 O2 S'
_chemical_formula_moiety         'C12 H9 Br N2 O2 S'
_chemical_formula_sum            'C12 H9 Br N2 O2 S'
_chemical_formula_weight         325.18
_chemical_name_systematic
;
<i>N</i>-Bromo-<i>S</i>-(4-nitrophenyl)-<i>S</i>-phenylsulfimide
;
_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           'by CrystalStructure 4.0'
_cell_angle_alpha                90.0000
_cell_angle_beta                 108.5760(10)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   9.12236(10)
_cell_length_b                   18.7734(3)
_cell_length_c                   7.70271(10)
_cell_measurement_reflns_used    13002
_cell_measurement_temperature    173
_cell_measurement_theta_max      68.34
_cell_measurement_theta_min      4.71
_cell_volume                     1250.42(3)
_computing_cell_refinement
;
RAPID-AUTO (Rigaku, 2001)
;
_computing_data_reduction
;
RAPID-AUTO (Rigaku, 2001)
;
_computing_molecular_graphics
;
CrystalStructure (Rigaku, 2010)
;
_computing_publication_material
;
CrystalStructure (Rigaku, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1994)
;
_diffrn_ambient_temperature      173
_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           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            14491
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.24
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.019
_exptl_absorpt_correction_T_max  0.300
_exptl_absorpt_correction_T_min  0.226
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>ABSCOR</i>; Higashi, 1995)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             648.00
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.830
_refine_diff_density_min         -0.400
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2279
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0602P)^2^+0.2679P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1007
_reflns_number_gt                2124
_reflns_number_total             2279
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            is4014sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1545011
_cod_database_fobs_code          1545011