μ-Aqua-bis(μ-4-methylbenzoato-κ^2^<i>O</i>:<i>O</i>')bis[(4-methylbenzoato-κ<i>O</i>)(phenanthroline-κ^2^<i>N</i>,<i>N</i>')cobalt(II)]
Bing-Yu Zhang; Tu-Gen Xu; Duan-Jun Xu; Acta Crystallographica Section E 62 (2006) m2186–m2188; doi:10.1107/S1600536806031643

data_2210344
_publ_section_title
\m-Aqua-bis(\m-4-methylbenzoato-\k^2^<i>O</i>:<i>O</i>')bis[(4-methylbenzoato-\k<i>O</i>)(phenanthroline-\k^2^<i>N</i>,<i>N</i>')cobalt(II)]
_journal_coeditor_code           NG2069
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2186
_journal_page_last               m2188
_journal_paper_doi               10.1107/S1600536806031643
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Co2 (C8 H7 O2 )4 (C12 H8 N2 )2 (H2 O) ]'
_chemical_formula_moiety         'C56 H46 Co2 N4 O9'
_chemical_formula_sum            'C56 H46 Co2 N4 O9'
_chemical_formula_weight         1036.83
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 121.746(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.3452(15)
_cell_length_b                   15.5790(13)
_cell_length_c                   15.5765(12)
_cell_measurement_reflns_used    15066
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      2.6
_cell_volume                     4817.5(9)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku, 2002)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \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  0.030
_diffrn_reflns_av_sigmaI/netI    0.022
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22736
_diffrn_reflns_theta_full        27.4
_diffrn_reflns_theta_max         27.4
_diffrn_reflns_theta_min         1.7
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.753
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.47
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         5479
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.055
_refine_ls_R_factor_gt           0.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0492P)^2^+2.0407P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.091
_refine_ls_wR_factor_ref         0.096
_reflns_number_gt                4441
_reflns_number_total             5479
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2069.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2210344
_cod_database_fobs_code          2210344