Crystal Structure of (μ-Phenoxo)bis(μ-pentafluorobenzoate)dicobalt(II, III) Complex with a Dinucleating Ligand
SHINDE, Naho; FURUTACHI, Hideki; SAKATA, Yoko; AKINE, Shigehisa; FUJINAMI, Shuhei; SUZUKI, Masatatsu; X-ray Structure Analysis Online 36 (2020) 23–25; doi:10.2116/xraystruct.36.23

data_1558794
_publ_section_title
;
 Crystal Structure of (\m-Phenoxo)bis(\m-pentafluorobenzoate)dicobalt(II,
 III) Complex with a Dinucleating Ligand
;
_journal_issue                   0
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              23
_journal_page_last               25
_journal_paper_doi               10.2116/xraystruct.36.23
_journal_volume                  36
_journal_year                    2020
_chemical_formula_moiety         C51H43Cl2Co2F10N6O14
_chemical_formula_sum            'C51 H43 Cl2 Co2 F10 N6 O14'
_chemical_formula_weight         1342.67
_chemical_name_common            C33H33N6OCo2(C6F5CO2)2(ClO4)2(Et2O)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                88.1955(13)
_cell_angle_beta                 76.0524(14)
_cell_angle_gamma                79.2320(11)
_cell_formula_units_Z            2
_cell_length_a                   11.1387(5)
_cell_length_b                   11.5941(5)
_cell_length_c                   21.7622(9)
_cell_measurement_reflns_used    48885
_cell_measurement_temperature    90
_cell_measurement_theta_max      66.885
_cell_measurement_theta_min      3.881
_cell_volume                     2679.3(2)
_computing_cell_refinement       'SAINT V8.37A/APEX3 (Bruker AXS Inc., 2015)'
_computing_data_collection       'Bruker Instrument Service V4.2.9 '
_computing_data_reduction        'SAINT V8.37A/APEX3 (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  ORTEP-3
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            48885
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        66.885
_diffrn_reflns_theta_max         66.885
_diffrn_reflns_theta_min         3.881
_diffrn_source                   'fine-focus rotating anode'
_exptl_absorpt_coefficient_mu    6.731
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.3353
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Sheldrick, 1996 / Bruker AXS)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1362
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     802
_refine_ls_number_reflns         9437
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0658P)^2^+1.7582P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1028
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8925
_reflns_number_total             9437
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            36_23_1.txt
_cod_data_source_block           shinde005
_cod_depositor_comments          'Adding full bibliography for 1558794.cif.'
_cod_database_code               1558794
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.237
_shelx_estimated_absorpt_t_max   0.824
_shelx_res_checksum              15735
_shelx_hkl_checksum              78458