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_7710696
_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            'C44 H40 Cl2 Co N4 O4'
_chemical_formula_weight         818.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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                 100.070(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   46.6731(11)
_cell_length_b                   11.7655(3)
_cell_length_c                   14.8882(4)
_cell_measurement_reflns_used    1611
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      44.40
_cell_measurement_theta_min      3.85
_cell_volume                     8049.6(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1483
_diffrn_reflns_av_unetI/netI     0.1135
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26243
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        66.409
_diffrn_reflns_theta_max         66.409
_diffrn_reflns_theta_min         1.923
_exptl_absorpt_coefficient_mu    4.946
_exptl_absorpt_process_details
'Blessing, R. H. (1995) Acta Cryst., A51, 33-38'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_description       plate
_exptl_crystal_F_000             3400
_refine_diff_density_max         0.958
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       0.00070(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         6970
_refine_ls_number_restraints     511
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1922
_refine_ls_R_factor_gt           0.0959
_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^)+(0.1675P)^2^+3.6494P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2557
_refine_ls_wR_factor_ref         0.3177
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3179
_reflns_number_total             6970
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01440h2.cif
_cod_data_source_block           Co_o_OMe
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7710696
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              42485
_shelx_hkl_checksum              66430