Sodium <i>N</i>-bromo-4-chlorobenzenesulfonamidate sesquihydrate
B. Thimme Gowda; Jozef Kožíšek; Miroslav Tokarčík; Hartmut Fuess; Acta Crystallographica Section E 63 (2007) m1647–m1648; doi:10.1107/S1600536807024531

data_2213705
_publ_section_title
;
 Sodium <i>N</i>-bromo-4-chlorobenzenesulfonamidate sesquihydrate
;
_journal_coeditor_code           BT2373
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1647
_journal_page_last               m1648
_journal_paper_doi               10.1107/S1600536807024531
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Na+ . C6 H4 Br Cl N O2 S-  . 1.5H2 O'
_chemical_formula_moiety         'C6 H4 Br Cl N O2 S, Na, 1.5(H2 O)'
_chemical_formula_sum            'C6 H7 Br Cl N Na O3.5 S'
_chemical_formula_weight         319.54
_chemical_name_systematic
;
 Sodium N-Bromo-4-Chlorobenzenesulfonamide sesquihydrate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   6.7510(7)
_cell_length_b                   10.4950(10)
_cell_length_c                   30.286(3)
_cell_measurement_reflns_used    2831
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      2.5
_cell_volume                     2145.8(4)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997), Diamond (Brandenburg, 2002)
;
_computing_publication_material
;
SHELXL-97, PLATON (Spek, 2003), WinGX (Farrugia, 1999)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       '4-circle kappa geometry goniometer'
_diffrn_measurement_device_type  'Xcalibur System, Oxford Diffraction'
_diffrn_measurement_method
;
Rotation method data acquisition using omega and phi scans
;
_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  0.043
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            13453
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         5.1
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.3
_exptl_absorpt_correction_T_max  0.543
_exptl_absorpt_correction_T_min  0.186
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Clark & Reid, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.978
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.628
_refine_ls_abs_structure_details 'Flack  (1983), 1739 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.025(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4156
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0395P)^2^+5.8841P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1027
_reflns_number_gt                3782
_reflns_number_total             4156
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2373.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C6 H7 Br Cl N Na  O3.5 S'
_cod_database_code               2213705
_cod_database_fobs_code          2213705