μ-Aqua-bis(μ-2'-carboxybiphenyl-2-carboxylato-κ^2^<i>O</i>:<i>O</i>')bis[bis(2'-carboxybiphenyl-2-carboxylato-κ<i>O</i>)(1,10-phenanthroline-κ^2^<i>N,N</i>')cobalt(II)]
Qian Miao; Mao-Lin Hu; Fan Chen; Acta Crystallographica Section E 60 (2004) m1314–m1316; doi:10.1107/S1600536804020458

data_2204178
_publ_section_title
\m-Aqua-bis(\m-2'-carboxybiphenyl-2-carboxylato-\k^2^<i>O</i>:<i>O</i>')bis[bis(2'-carboxybiphenyl-2-carboxylato-\k<i>O</i>)(1,10-phenanthroline-\k^2^<i>N,N</i>')cobalt(II)]
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1314
_journal_page_last               m1316
_journal_paper_doi               10.1107/S1600536804020458
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Co2 (C14 H9 O4)4 (C12 H8 N2)2 (H2 O)]'
_chemical_formula_moiety         'C80 H54 Co2 N4 O17'
_chemical_formula_sum            'C80 H54 Co2 N4 O17'
_chemical_formula_weight         1461.13
_chemical_name_systematic
;
\m-Aqua-bis(\m-2'-carboxybiphenyl-2-carboxylato-\k^2^O:O')bis[bis(2'-
carboxybiphenyl-2-carboxylato-\kO)(1,10-phenanthroline-\k^2^N,N')cobalt(II)]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   'difmap (O-H) and geom (C-H)'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.2370(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.2977(7)
_cell_length_b                   10.2480(3)
_cell_length_c                   22.6078(7)
_cell_measurement_reflns_used    3246
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.63
_cell_measurement_theta_min      2.47
_cell_volume                     6653.2(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP (Bruker, 2002)'
_computing_publication_material  SHELXL97
_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  'Bruker APEX area-detector'
_diffrn_measurement_method       '\f and \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  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0603
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            16951
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.42
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.577
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3008
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.566
_refine_diff_density_min         -1.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.427
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         5871
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.427
_refine_ls_R_factor_all          0.1212
_refine_ls_R_factor_gt           0.1169
_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^)+(0.0582P)^2^+63.3018P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2395
_refine_ls_wR_factor_ref         0.2468
_reflns_number_gt                5697
_reflns_number_total             5871
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6079.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2204178
_cod_database_fobs_code          2204178