Poly[[diaquatris(μ~2~-4,4'-bipyridine)bis[μ~2~-2-(carboxylatomethylsulfanyl)nicotinato]dicobalt(II)] 1.3-hydrate]
Li, Rui-Qin; Wang, Xiao-Juan; Feng, Yun-Long; Acta Crystallographica Section E 69 (2013) m371–; doi:10.1107/S1600536813015262

data_2238279
_publ_section_title
;
 Poly[[diaquatris(\m~2~-4,4'-bipyridine)bis[\m~2~-2-(carboxylatomethylsulfanyl)nicotinato]dicobalt(II)]
 1.3-hydrate]
;
_journal_coeditor_code           WM2744
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m371
_journal_paper_doi               10.1107/S1600536813015262
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac
'[Co2 (C8 H5 N O4 S)2 (C10 H8 N2)3 (H2 O)2], 1.3H2 O'
_chemical_formula_moiety         'C46 H38 Co2 N8 O10 S2, 1.3(H2 O)'
_chemical_formula_sum            'C46 H40.6 Co2 N8 O11.3 S2'
_chemical_formula_weight         1068.26
_chemical_name_systematic
'Poly[[diaquatris(\m~2~-4,4'-bipyridine)bis[\m~2~-2-(carboxylatomethylsulfanyl)nicotinato]dicobalt(II)] 1.3-hydrate]'
_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                 125.4840(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.22110(10)
_cell_length_b                   17.1355(2)
_cell_length_c                   16.4142(2)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.61
_cell_measurement_theta_min      1.93
_cell_volume                     2340.92(5)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w scans'
_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    0.0152
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            38093
_diffrn_reflns_theta_full        27.61
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_min         1.93
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.868
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2006)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1092.9
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.197
_exptl_crystal_size_min          0.106
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.525
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         5439
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_gt           0.0325
_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^)+(0.0477P)^2^+1.3453P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0932
_reflns_number_gt                4772
_reflns_number_total             5439
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            wm2744.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2238279
_cod_database_fobs_code          2238279