Sodium <i>N</i>-bromo-2-chlorobenzenesulfonamidate sesquihydrate
Gowda, B. Thimme; Foro, Sabine; Shakuntala, K.; Acta Crystallographica Section E 67 (2011) m870–; doi:10.1107/S160053681102071X

data_2230845
_publ_section_title
;
 Sodium <i>N</i>-bromo-2-chlorobenzenesulfonamidate sesquihydrate
;
_journal_coeditor_code           RZ2602
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m870
_journal_paper_doi               10.1107/S160053681102071X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'Na + , C6 H4 Br Cl N O2 S - , 1.5H2 O'
_chemical_formula_moiety         'Na +, C6 H4 Br Cl N O2 S -, 1.5(H2 O)'
_chemical_formula_sum            'C6 H7 Br Cl N Na O3.5 S'
_chemical_formula_weight         319.53
_chemical_name_systematic
;
Sodium <i>N</i>-bromo-2-chlorobenzenesulfonamidate sesquihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 100.940(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.200(2)
_cell_length_b                   6.7280(10)
_cell_length_c                   28.304(3)
_cell_measurement_reflns_used    4107
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.84
_cell_measurement_theta_min      2.93
_cell_volume                     2094.0(5)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur diffractometer with Sapphire CCD area detector'
_diffrn_measurement_method       'rotation method data acquisition using \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  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0158
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            7442
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         2.93
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    4.406
_exptl_absorpt_correction_T_max  0.5775
_exptl_absorpt_correction_T_min  0.3158
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.027
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.265
_refine_diff_density_min         -1.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.251
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         2147
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.249
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0485
_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^)+(0.0182P)^2^+43.7119P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1271
_refine_ls_wR_factor_ref         0.1280
_reflns_number_gt                1955
_reflns_number_total             2147
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2602.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2230845
_cod_database_fobs_code          2230845