Dipotassium biphenyl-4,4'-disulfonate dihydrate: a coordination polymer
Graham Smith; Urs D. Wermuth; Peter C. Healy; Acta Crystallographica Section E 63 (2007) m3056–m3057; doi:10.1107/S1600536807056930

data_2216814
_publ_section_title
;
 Dipotassium biphenyl-4,4'-disulfonate dihydrate: a coordination
 polymer
;
_journal_coeditor_code           TK2210
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3056
_journal_page_last               m3057
_journal_paper_doi               10.1107/S1600536807056930
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '2K+, C12 H8 O6 S2 2-, 2H2 O'
_chemical_formula_moiety         '2(K+), C12 H8 O6 S2 2-, 2H2 O'
_chemical_formula_sum            'C12 H12 K2 O8 S2'
_chemical_formula_weight         426.56
_chemical_name_common
'Dipotassium 4,4'-biphenyldisulfonate dihyrate'
_chemical_name_systematic
;
dipotassium biphenyl-4,4'-disulfonate dihydrate
;
_space_group_IT_number           8
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL97 (Sheldrick, 1997)'
_cell_angle_alpha                90
_cell_angle_beta                 98.953(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.8316(10)
_cell_length_b                   19.691(7)
_cell_length_c                   14.623(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      17.1
_cell_measurement_theta_min      12.9
_cell_volume                     1658.7(7)
_computing_cell_refinement
;
MSC/AFC Diffractmeter Control Software
;
_computing_data_collection
;
MSC/AFC Diffractmeter Control Software (Molecular Structure
Corporation, 1999)
;
_computing_data_reduction
;
TEXSAN for Windows (Molecular Structure Corporation, 1999)
;
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku AFC 7R'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_av_sigmaI/netI    0.019
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2295
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        0.58
_diffrn_standards_interval_time  150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.861
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
'(TEXSAN for Windows; Molecular Structure Corporation, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.39
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.02(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.88
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2295
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.88
_refine_ls_R_factor_all          0.033
_refine_ls_R_factor_gt           0.031
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1P)^2^+15.7726P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.078
_refine_ls_wR_factor_ref         0.083
_reflns_number_gt                2196
_reflns_number_total             2295
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2210.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C m'
_cod_database_code               2216814
_cod_database_fobs_code          2216814