Bis(μ~2~-benzoato-κ^2^<i>O</i>:<i>O</i>')bis[(benzoato-κ^2^<i>O</i>,<i>O</i>')bis(4,4'-bipyridine-κ<i>N</i>)cobalt(II)]–benzoic acid (1/6)
Peña-Rodríguez, Rodolfo; Rivera, José María; Colorado-Peralta, Raúl; Duarte-Hernández, Angélica María; Flores-Parra, Angelina; Acta Crystallographica Section E 70 (2014) m21–m22; doi:10.1107/S1600536813033357

data_2239175
_publ_section_title
;
 Bis(\m~2~-benzoato-\k^2^<i>O</i>:<i>O</i>')bis[(benzoato-\k^2^<i>O</i>,<i>O</i>')bis(4,4'-bipyridine-\k<i>N</i>)cobalt(II)]--benzoic
 acid (1/6)
;
_journal_coeditor_code           MW2119
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m21
_journal_page_last               m22
_journal_paper_doi               10.1107/S1600536813033357
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Co2 (C7 H5 O2)4 (C10 H8 N2)4], 6C7 H6 O2'
_chemical_formula_moiety         'C68 H52 Co2 N8 O8, 6(C7 H6 O2)'
_chemical_formula_sum            'C110 H88 Co2 N8 O20'
_chemical_formula_weight         1959.74
_chemical_melting_point          350
_chemical_name_common            'Cobalt(II) Dimer'
_chemical_name_systematic
'Bis(\m~2~-benzoato-\k^2^<i>O</i>:<i>O</i>')bis[(benzoato-\k^2^<i>O</i>,<i>O</i>')bis(4,4'-bipyridine-\k<i>N</i>)cobalt(II)]--benzoic acid (1/6)'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                64.222(3)
_cell_angle_beta                 87.792(3)
_cell_angle_gamma                86.469(3)
_cell_formula_units_Z            1
_cell_length_a                   10.4977(6)
_cell_length_b                   15.8329(7)
_cell_length_c                   16.3994(8)
_cell_measurement_reflns_used    28061
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     2449.6(2)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Bruker, 2004)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2006)
;
_computing_publication_material
;
WinGX (Farrugia, 2012), enCIFer (Allen, 2004) and publCIF
(Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.082
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28546
_diffrn_reflns_reduction_process
;
Scaled and merged with Sortav (Blessing, 1987, 1989)
;
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    0.414
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.9252
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SORTAV; Blessing, 1987, 1989, 1995)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1018
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.307
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         11064
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1818
_refine_ls_R_factor_gt           0.0764
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[\s^2^(Fo^2^)+(0.0388P)^2^+1.8382P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1565
_reflns_number_gt                5118
_reflns_number_total             11064
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            mw2119sup1.cf
_cod_data_source_block           I
_cod_database_code               2239175
_cod_database_fobs_code          2239175