Poly[hexaaquabis(μ~4~-4-carboxybenzenesulfonato)bis(μ~3~-4-carboxybenzenesulfonato)calcium(II)dipotassium(I)]
Prochniak, G.; Videnova-Adrabinska, V.; Acta Crystallographica Section C 65 (2009) m287–m290; doi:10.1107/S0108270109021337

data_2017266
_publ_section_title
;
 Poly[hexaaquabis(\m~4~-4-carboxybenzenesulfonato)bis(\m~3~-4-carboxybenzenesulfonato)calcium(II)dipotassium(I)]
;
_journal_coeditor_code           SQ3195
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m287
_journal_page_last               m290
_journal_paper_doi               10.1107/S0108270109021337
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ca K2 (C7 H5 O5 S)4 (H2 O)6]'
_chemical_formula_moiety         'C28 H32 Ca K2 O26 S4'
_chemical_formula_sum            'C28 H32 Ca K2 O26 S4'
_chemical_formula_weight         1031.10
_chemical_name_systematic
;
Poly[hexaaquabis(\m~4~-4-carboxybenzenesulfonato-
\k^4^<i>O</i>^1^:<i>O</i>^1'^:<i>O</i>^1''^:<i>O</i>^4^)bis(\m~3~-4-
carboxybenzenesulfonato-
\k^2^<i>O</i>^1^:<i>O</i>^1'^)calcium(II)dipotassium(I)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.474(2)
_cell_angle_beta                 97.472(2)
_cell_angle_gamma                105.491(2)
_cell_formula_units_Z            1
_cell_length_a                   8.1321(2)
_cell_length_b                   10.0250(2)
_cell_length_c                   12.6802(3)
_cell_measurement_reflns_used    13922
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      32.7213
_cell_measurement_theta_min      2.4398
_cell_volume                     969.63(4)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2008)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Oxford Diffraction Model?'
_diffrn_measurement_method       '\f and \w'
_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  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30945
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.45
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  0.9597
_exptl_absorpt_correction_T_min  0.8798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             530
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.332
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         5921
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0533P)^2^+0.0236P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0950
_reflns_number_gt                4670
_reflns_number_total             5921
_reflns_threshold_expression     I>2\s(I)
_cod_duplicate_entry             2017206
_cod_data_source_file            sq3195.cif
_cod_data_source_block           I
_cod_database_code               2017266
_cod_database_fobs_code          2017266