Potassium 2-iodobenzenesulfonate monohydrate
Arshad, Muhammad Nadeem; Khan, Islam Ullah; Ahmad, Saeed; Shafiq, Muhammad; Stoeckli-Evans, Helen; Acta Crystallographica Section E 64 (2008) m994–; doi:10.1107/S1600536808019429

data_2218956
_publ_section_title
;
 Potassium 2-iodobenzenesulfonate monohydrate
;
_journal_coeditor_code           CS2082
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m994
_journal_paper_doi               10.1107/S1600536808019429
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'K + , C6 H4 I O3 S - , H2 O'
_chemical_formula_moiety         'K + , C6 H4 I O3 S - , H2 O'
_chemical_formula_sum            'C6 H6 I K O4 S'
_chemical_formula_weight         340.17
_chemical_name_systematic
;
Potassium 2-iodobenzenesulfonate monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 92.260(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.8993(4)
_cell_length_b                   9.0678(3)
_cell_length_c                   8.1654(2)
_cell_measurement_reflns_used    2742
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.54
_cell_measurement_theta_min      2.68
_cell_volume                     1028.33(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w 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  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12144
_diffrn_reflns_theta_full        29.27
_diffrn_reflns_theta_max         29.27
_diffrn_reflns_theta_min         2.68
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.701
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.5435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.433
_refine_diff_density_min         -0.677
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2804
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0572P)^2^+1.0399P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1131
_reflns_number_gt                1961
_reflns_number_total             2804
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cs2082.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2218956
_cod_database_fobs_code          2218956