Hexaaquacobalt(II) bis(2,2'-sulfanediyldiacetato-κ^3^<i>O</i>,<i>S</i>,<i>O</i>')cobaltate(II) tetrahydrate
Wang, Huang; Gao, Shan; Ng, Seik Weng; Acta Crystallographica Section E 67 (2011) m1521–; doi:10.1107/S1600536811040979

data_2232180
_publ_section_title
;
 Hexaaquacobalt(II)
 bis(2,2'-sulfanediyldiacetato-\k^3^<i>O</i>,<i>S</i>,<i>O</i>')cobaltate(II)
 tetrahydrate
;
_journal_coeditor_code           BT5666
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1521
_journal_paper_doi               10.1107/S1600536811040979
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Co (H2 O)6] [Co (C4 H4 O4 S)2], 4H2 O'
_chemical_formula_moiety         'H12 Co O6 2+, (2C4 H4 Co1 O4 S2)2-, 4(H2 O)'
_chemical_formula_sum            'C8 H28 Co2 O18 S2'
_chemical_formula_weight         594.28
_chemical_name_systematic
;
Hexaaquacobalt(II)
bis(2,2'-sulfanediyldiacetato-\k^3^<i>O</i>,<i>S</i>,<i>O</i>')cobaltate(II)
tetrahydrate
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.4030(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.8627(9)
_cell_length_b                   13.5779(7)
_cell_length_c                   8.9535(4)
_cell_measurement_reflns_used    10500
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.00
_cell_volume                     2247.87(19)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       \w
_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  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10837
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.740
_exptl_absorpt_correction_T_max  0.7927
_exptl_absorpt_correction_T_min  0.7447
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.584
_refine_ls_abs_structure_details 'Flack (1983), 2402 Friedel pairs'
_refine_ls_abs_structure_Flack   0.020(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         4978
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0257
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0456P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0644
_refine_ls_wR_factor_ref         0.0670
_reflns_number_gt                4802
_reflns_number_total             4978
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5666.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2232180
_cod_database_fobs_code          2232180