Sodium <i>N</i>-bromo-2,4-dichlorobenzenesulfonamidate sesquihydrate
B. Thimme Gowda; Miroslav Tokarčík; Jozef Kožíšek; Hartmut Fuess; Acta Crystallographica Section E 63 (2007) m2115–m2116; doi:10.1107/S1600536807033144

data_2214618
_publ_section_title
;
 Sodium <i>N</i>-bromo-2,4-dichlorobenzenesulfonamidate sesquihydrate
;
_journal_coeditor_code           DN2212
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2115
_journal_page_last               m2116
_journal_paper_doi               10.1107/S1600536807033144
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Na+, C6 H3 Br Cl2 N O2 S-, 1.5H2 O'
_chemical_formula_moiety         'C6 H3 Br Cl2 N Na O2 S, 1.5(H2 O)'
_chemical_formula_sum            'C6 H6 Br Cl2 N Na O3.5 S'
_chemical_formula_weight         353.98
_chemical_name_systematic
;
Sodium N-bromo-2,4-dichlorobenzenesulfonamidate 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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 99.124(15)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.1170(15)
_cell_length_b                   6.7800(10)
_cell_length_c                   30.567(4)
_cell_measurement_reflns_used    2198
_cell_measurement_temperature    304(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      2.5
_cell_volume                     2274.8(6)
_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) and Diamond (Brandenburg, 2002)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 1997), PLATON (Spek, 2003) and WinGX
(Farrugia, 1999)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      304(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'Oxford Diffraction Xcalibur CCD'
_diffrn_measurement_method
;
Rotation method data acquisition using omega and phi scans
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            3121
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         5.15
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.294
_exptl_absorpt_correction_T_max  0.627
_exptl_absorpt_correction_T_min  0.195
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2003; Clark & Reid, 1995)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.067
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.058
_refine_diff_density_min         -0.996
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2200
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.062
_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^)+(0.0925P)^2^+47.8000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1757
_refine_ls_wR_factor_ref         0.1772
_reflns_number_gt                2094
_reflns_number_total             2200
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2212.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2017-05-22
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C12 H12 Br2 Cl4 N2 Na2 O7 S2'
_cod_original_formula_weight         707.96
_cod_original_formula_moiety         'C12 H6 Br2 Cl4 N2 Na2 O4 S2, 3H2 O'
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               2214618
_cod_database_fobs_code          2214618