Hexaaquacobalt(II) bis(5-benzoyl-2-methoxy-4-oxidobenzenesulfonato-κ^2^<i>O</i>,<i>O</i>')bis(pyridine-κ<i>N</i>)cobaltate(II) tetrahydrate
Yan-Cheng Liu; Tao Yuan; Zhen-Feng Chen; Hong Liang; Yong Zhang; Acta Crystallographica Section E 63 (2007) m1397–m1398; doi:10.1107/S1600536807017746

data_2213485
_publ_section_title
;Hexaaquacobalt(II)
 bis(5-benzoyl-2-methoxy-4-oxidobenzenesulfonato-\k^2^<i>O</i>,<i>O</i>')bis(pyridine-\k<i>N</i>)cobaltate(II)
 tetrahydrate
;
_journal_coeditor_code           NG2246
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1397
_journal_page_last               m1398
_journal_paper_doi               10.1107/S1600536807017746
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Co (H2 O)6] [Co (C14 H10 O6 S)2 (C5 H5 N)2], 4H2 O'
_chemical_formula_moiety         'C38 H30 Co N2 O12 S2, Co H12 O6, 4(H2 O)'
_chemical_formula_sum            'C38 H50 Co2 N2 O22 S2'
_chemical_formula_weight         1068.78
_chemical_name_systematic
;
Hexaaquacobalt(II) bis(5-benzoyl-2-methoxy-4-oxidobenzenesulfonato-
\k^2^<i>O</i>,<i>O</i>')bis(pyridine-\k<i>N</i>)cobaltate(II) tetrahydrate
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.514(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.373(3)
_cell_length_b                   7.1181(9)
_cell_length_c                   17.497(3)
_cell_measurement_reflns_used    6940
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.0
_cell_volume                     2360.6(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 1999)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC & Rigaku, 2000)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22147
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.873
_exptl_absorpt_correction_T_max  0.9495
_exptl_absorpt_correction_T_min  0.7675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.675
_refine_diff_density_min         -0.381
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4319
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0304P)^2^+2.5747P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.1028
_reflns_number_gt                3462
_reflns_number_total             4319
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2246.cif
_cod_data_source_block           I
_cod_original_cell_volume        2360.5(6)
_cod_original_sg_symbol_Hall     '-p 2ybc'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2213485
_cod_database_fobs_code          2213485