Single-molecule magnet behaviour and catalytic properties of tetrahedral Co(II) complexes bearing chloride and 1,2-disubstituted benzimidazole as ligands
Milani, Jorge Luiz Sônego; da Mata, Alvaro Farias Arruda; Oliveira, Igor Santos; Valdo, Ana Karoline Silva Medanha; Terra, Felipe Martins; Rabelo, Renato; Cangussu, Danielle; Cano, Joan; Lloret, Francesc; Julve, Miguel; das Chagas, Rafael Pavão; Dalton Transactions  (2022) –; doi:10.1039/D2DT01440H

data_7710697
_publ_section_title
;
 Single-molecule magnet behaviour and catalytic properties of tetrahedral
 Co(II) complexes bearing chloride and 1,2-disubstituted benzimidazole as
 ligands
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01440H
_journal_year                    2022
_chemical_formula_sum            'C40 H28 Cl6 Co N4'
_chemical_formula_weight         836.29
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-02-06 deposited with the CCDC.	2022-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.8282(8)
_cell_length_b                   9.5569(4)
_cell_length_c                   42.2102(13)
_cell_measurement_reflns_used    2130
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      55.92
_cell_measurement_theta_min      4.19
_cell_volume                     7595.3(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1354
_diffrn_reflns_av_unetI/netI     0.0897
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            30651
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        66.607
_diffrn_reflns_theta_max         66.607
_diffrn_reflns_theta_min         2.093
_exptl_absorpt_coefficient_mu    7.704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Blessing, R. H. (1995) Acta Cryst., A51, 33-38'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_description       plate
_exptl_crystal_F_000             3400
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   0.680
_exptl_transmission_factor_min   0.407
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6579
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1224
_refine_ls_R_factor_gt           0.0620
_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^)+(0.0765P)^2^+0.6536P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1436
_refine_ls_wR_factor_ref         0.1721
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3692
_reflns_number_total             6579
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01440h2.cif
_cod_data_source_block           Co_p-Cl_benzene
_cod_original_formula_sum        'C40 H28 Cl6 Co1 N4'
_cod_database_code               7710697
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              85722
_shelx_hkl_checksum              30834