Sodium 4,<i>N</i>-dichlorobenzenesulfonamidate sesquihydrate
B. Thimme Gowda; K. Jyothi; Sabine Foro; Jozef Kožíšek; Hartmut Fuess; Acta Crystallographica Section E 63 (2007) m1644–m1645; doi:10.1107/S1600536807023033

data_2213691
_publ_section_title
;
 Sodium 4,<i>N</i>-dichlorobenzenesulfonamidate sesquihydrate
;
_journal_coeditor_code           BT2356
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1644
_journal_page_last               m1645
_journal_paper_doi               10.1107/S1600536807023033
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Na +, C6 H4 Cl2 N O2 S -, 1.5H2 O'
_chemical_formula_moiety         'Na +, C6 H4 Cl2 N O2 S -, 1.5(H2 O)'
_chemical_formula_sum            'C6 H7 Cl2 N Na O3.5 S'
_chemical_formula_weight         275.09
_chemical_name_systematic
;
Sodium 4,N-dichlorobenzenesulfonamidate 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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   6.7041(4)
_cell_length_b                   10.4763(8)
_cell_length_c                   30.037(2)
_cell_measurement_reflns_used    3193
_cell_measurement_temperature    303(2)
_cell_measurement_theta_max      25.45
_cell_measurement_theta_min      3.40
_cell_volume                     2109.6(2)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2002)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2002)
;
_computing_data_reduction
;
CrysAlis RED
;
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      303(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer with 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  0.0792
_diffrn_reflns_av_sigmaI/netI    0.0943
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            14393
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         4.12
_exptl_absorpt_coefficient_mu    0.838
_exptl_absorpt_correction_T_max  0.9619
_exptl_absorpt_correction_T_min  0.8645
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED (Oxford Diffraction, 2002)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       laminar
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.325
_refine_ls_abs_structure_details 'Flack  (1983), 1777 Friedel pairs'
_refine_ls_abs_structure_Flack   0.22(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4281
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0675
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.052P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1398
_reflns_number_gt                2959
_reflns_number_total             4281
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2356.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C6 H7 Cl2 N1 Na1 O3.5 S1'
_cod_database_code               2213691
_cod_database_fobs_code          2213691