Potassium <i>N</i>-bromo-2-chlorobenzenesulfonamidate sesquihydrate
Gowda, B. Thimme; Foro, Sabine; Shakuntala, K.; Acta Crystallographica Section E 67 (2011) m926–; doi:10.1107/S1600536811022136

data_2230806
_publ_section_title
;
 Potassium <i>N</i>-bromo-2-chlorobenzenesulfonamidate sesquihydrate
;
_journal_coeditor_code           NC2232
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m926
_journal_paper_doi               10.1107/S1600536811022136
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'K +, C6 H4 Br Cl N O2 S -, 1.5H2 O'
_chemical_formula_moiety         'K +, C6 H4 Br Cl N O2 S -, 1.5(H2 O)'
_chemical_formula_sum            'C6 H7 Br Cl K N O3.5 S'
_chemical_formula_weight         335.65
_chemical_name_systematic
;
Potassium <i>N</i>-bromo-2-chlorobenzenesulfonamidate sesquihydrate
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   12.343(2)
_cell_length_b                   52.066(6)
_cell_length_c                   6.9420(10)
_cell_measurement_reflns_used    2515
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.92
_cell_measurement_theta_min      2.88
_cell_volume                     4461.3(11)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer
with a Sapphire CCD detector
;
_diffrn_measurement_method
;
Rotation method data acquisition using omega 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  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       64
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4075
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.13
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    4.471
_exptl_absorpt_correction_T_max  0.4683
_exptl_absorpt_correction_T_min  0.2437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.999
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.515
_refine_ls_abs_structure_details 'Flack (1983), 671 Friedel pairs'
_refine_ls_abs_structure_Flack   0.019(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         1909
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0260
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0419P)^2^+7.9401P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0673
_reflns_number_gt                1841
_reflns_number_total             1909
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nc2232.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C6 H7 Br1 Cl1 K1 N1 O3.5 S1'
_cod_database_code               2230806
_cod_database_fobs_code          2230806