Study on the Magneto-Structural Correlation of a New Dinuclear Cobalt(II) Complex with Double μ-Phenoxo Bridges.
Song, Xiao-Jiao; Xue, Xiao-Ming; ACS omega 5 (2020) 8347–8354; doi:10.1021/acsomega.0c00853

data_4517539
_publ_section_title
;
 Study on the Magneto-Structural Correlation of a New Dinuclear Cobalt(II)
 Complex with Double \m-Phenoxo Bridges.
;
_journal_issue                   14
_journal_name_full               'ACS omega'
_journal_page_first              8347
_journal_page_last               8354
_journal_paper_doi               10.1021/acsomega.0c00853
_journal_volume                  5
_journal_year                    2020
_chemical_formula_sum            'C17 H14 F3 N O2'
_chemical_formula_weight         321.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 97.64(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.420(2)
_cell_length_b                   43.948(9)
_cell_length_c                   7.635(2)
_cell_measurement_reflns_used    2937
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.06
_cell_measurement_theta_min      2.79
_cell_volume                     1469.9(8)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5173
_diffrn_reflns_point_group_measured_fraction_full 0.763
_diffrn_reflns_point_group_measured_fraction_max 0.763
_diffrn_reflns_theta_full        24.992
_diffrn_reflns_theta_max         24.992
_diffrn_reflns_theta_min         2.781
_exptl_absorpt_coefficient_mu    0.121
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_description       Strip
_exptl_crystal_F_000             664
_refine_diff_density_max         0.125
_refine_diff_density_min         -0.128
_refine_diff_density_rms         0.031
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   1.1(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         1966
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0388P)^2^+0.4966P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0871
_reflns_Friedel_coverage         0.520
_reflns_Friedel_fraction_full    0.528
_reflns_Friedel_fraction_max     0.528
_reflns_number_gt                1845
_reflns_number_total             1966
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao0c00853_si_002.cif
_cod_data_source_block           11_a
_cod_depositor_comments
'Adding full bibliography for 4517538--4517539.cif.'
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4517539
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              60650
_shelx_hkl_checksum              3592