A new trinuclear cobalt(II) complex: decaaqua-1κ^3^<i>O</i>,2κ^4^<i>O</i>,3κ^3^<i>O</i>-bis(benzene-1,3,5-tricarboxylato)-1κ<i>O</i>,3κ<i>O</i>-di-μ-4,4'-bipyridine-1:2κ^2^<i>N</i>:<i>N</i>';2:3κ^2^<i>N</i>:<i>N</i>'-di-4,4'-bipyridine-1κ<i>N</i>,3κ<i>N</i>-tricobalt(II) 4,4'-bipyridine solvate octahydrate
Hong-Zhen Xie; Zhi-Feng Li; Yue-Qing Zheng; Acta Crystallographica Section C 63 (2007) m30–m32; doi:10.1107/S0108270106044726

data_2015717
_publ_section_title
;A new trinuclear cobalt(II) complex:
 decaaqua-1\k^3^<i>O</i>,2\k^4^<i>O</i>,3\k^3^<i>O</i>-bis(benzene-1,3,5-tricarboxylato)-1\k<i>O</i>,3\k<i>O</i>-di-\m-4,4'-bipyridine-1:2\k^2^<i>N</i>:<i>N</i>';2:3\k^2^<i>N</i>:<i>N</i>'-di-4,4'-bipyridine-1\k<i>N</i>,3\k<i>N</i>-tricobalt(II)
 4,4'-bipyridine solvate octahydrate
;
_journal_coeditor_code           AV3039
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m30
_journal_page_last               m32
_journal_paper_doi               10.1107/S0108270106044726
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Co3 (C9 H3 O6)2 (C10 H8 N2)4 (H2 O)10], C10 H8 N2 , 8H2 O'
_chemical_formula_moiety         'C68 H66 Co3 N10 O22 , 8H2 O'
_chemical_formula_sum            'C68 H82 Co3 N10 O30'
_chemical_formula_weight         1696.23
_chemical_name_systematic
;
decaaqua-1\k^3^O,2\k^4^O,3\k^3^O-bis(benzene-1,3,5-tricarboxylato)-
1\kO,3\kO-di-\m-4,4'-bipyridine-1:2\k^2^N:N';2:3\k^2^N:N'-di-4,4'-bipyridine-
1\kN,3\kN-tricobalt(II) 4,4'-bipyridine solvate octahydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.36(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.193(3)
_cell_length_b                   13.982(3)
_cell_length_c                   20.193(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      10
_cell_volume                     3723.8(14)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        XSCANS
_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      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \q/2\q
_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  0.0430
_diffrn_reflns_av_sigmaI/netI    0.1023
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            10423
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_T_max  0.601
_exptl_absorpt_correction_T_min  0.527
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1762
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.406
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         8535
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1468
_refine_ls_R_factor_gt           0.0642
_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^)+(0.0637P)^2^+0.3118P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1543
_reflns_number_gt                4457
_reflns_number_total             8535
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av3039.cif
_cod_data_source_block           I
_cod_original_cell_volume        3723.8(13)
_cod_original_sg_symbol_Hall     -P2yn
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2015717
_cod_database_fobs_code          2015717