Bis[hexaaquacobalt(II)] 25,26,27,28-tetrahydroxy-2,8,14,19-tetrathiacalix[4]arene-5,11,17,23-tetrasulfonate monohydrate
Akashi, Haruo; Ichikawa, Misato; Acta Crystallographica Section E 64 (2008) m797–m798; doi:10.1107/S1600536808011781

data_2218560
_publ_section_title
;Bis[hexaaquacobalt(II)]
 25,26,27,28-tetrahydroxy-2,8,14,19-tetrathiacalix[4]arene-5,11,17,23-tetrasulfonate
 monohydrate
;
_journal_coeditor_code           WM2177
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m797
_journal_page_last               m798
_journal_paper_doi               10.1107/S1600536808011781
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Co (H2 O)6]2 (C24 H12 O16 S8), H2 O'
_chemical_formula_moiety         '2(Co H12 O6 2+), C24 H12 O16 S8 4-, H2 O'
_chemical_formula_sum            'C24 H38 Co2 O29 S8'
_chemical_formula_weight         1164.89
_chemical_name_systematic
;
Bis[hexaaquacobalt(II)] 25,26,27,28-tetrahydroxy-2,8,14,19-
tetrathiacalix[4]arene-5,11,17,23-tetrasulfonate monohydrate
;
_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'
_cell_angle_alpha                90.0000
_cell_angle_beta                 95.638(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   11.9955(5)
_cell_length_b                   14.0628(10)
_cell_length_c                   12.8907(11)
_cell_measurement_reflns_used    14562
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.2
_cell_volume                     2164.0(3)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2006)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC, 2006)'
_computing_structure_refinement  'CrystalStructure (Rigaku/MSC, 2006)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_device_type  'Rigaku R-AXIS-IV'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15194
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_exptl_absorpt_coefficient_mu    1.249
_exptl_absorpt_correction_T_max  0.883
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            'pale pink'
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1192.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.65
_refine_diff_density_min         -0.81
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     320
_refine_ls_number_reflns         4296
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.0031Fo^2^ + \s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1438
_reflns_number_gt                3640
_reflns_number_total             4319
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            wm2177.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_original_formula_sum        'C24 H38 Co2 O29 S8 '
_cod_database_code               2218560
_cod_database_fobs_code          2218560