Potassium 4-chlorobenzenesulfonate
B. Thimme Gowda; K. S. Babitha; Ingrid Svoboda; Hartmut Fuess; Acta Crystallographica Section E 63 (2007) m2222–m2222; doi:10.1107/S1600536807035830

data_2214751
_publ_section_title
;
 Potassium 4-chlorobenzenesulfonate
;
_journal_coeditor_code           IM2021
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2222
_journal_page_last               m2222
_journal_paper_doi               10.1107/S1600536807035830
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[K (C6 H4 Cl O3 S)]'
_chemical_formula_moiety         'C6 H4 Cl  K O3 S '
_chemical_formula_sum            'C6 H4 Cl K O3 S'
_chemical_formula_weight         230.70
_chemical_name_common            'Potassium 4-chloro-benzenesulfonate'
_chemical_name_systematic
;
poly[\m~4~-4-chlorobenzenesulfonato-potassium(I)]
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 97.236(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.1688(6)
_cell_length_b                   6.8130(10)
_cell_length_c                   9.8040(10)
_cell_measurement_reflns_used    3635
_cell_measurement_temperature    303(2)
_cell_measurement_theta_max      27.392
_cell_measurement_theta_min      2.141
_cell_volume                     408.76(8)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics
'PLATON (Spek 2003) and ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      303(2)
_diffrn_detector_area_resol_mean 8.4012
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer with Sapphire CCD detector
;
_diffrn_measurement_method
;
Rotation method data acquisition using \w and \f
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0149
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6343
_diffrn_reflns_theta_full        26.34
_diffrn_reflns_theta_max         26.34
_diffrn_reflns_theta_min         3.33
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.188
_exptl_absorpt_correction_T_max  0.9321
_exptl_absorpt_correction_T_min  0.6229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.874
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             232
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.530
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         912
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.003
_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^+0.7009P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.0984
_reflns_number_gt                799
_reflns_number_total             912
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2021.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -P2yb
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2214751
_cod_database_fobs_code          2214751