Hexacoordinated Co(ii) complex exhibiting strong magnetic anisotropy and field-induced slow magnetization relaxation: synthesis, magnetic characterization, and quantum-chemical modelling
Tupolova, Yulia P.; Lebedev, Vladimir E.; Korchagin, Denis V.; Tkachev, Valery V.; Utenyshev, Andrey N.; Morgunov, Roman B.; Palii, Andrei V.; Shcherbakov, Igor N.; Aldoshin, Sergey M.; New Journal of Chemistry 47 (2023) 10884–10891; doi:10.1039/D3NJ01481A

data_7062483
_publ_section_title
;
 Hexacoordinated Co(ii) complex exhibiting strong magnetic anisotropy and
 field-induced slow magnetization relaxation: synthesis, magnetic
 characterization, and quantum-chemical modelling
;
_journal_issue                   22
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10884
_journal_page_last               10891
_journal_paper_doi               10.1039/D3NJ01481A
_journal_volume                  47
_journal_year                    2023
_chemical_formula_sum            'C28 H32 Co N8 O2 S4'
_chemical_formula_weight         699.78
_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   mixed
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc26l241
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-05-06 deposited with the CCDC.	2023-05-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.285(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.6399(8)
_cell_length_b                   13.9674(5)
_cell_length_c                   17.1940(16)
_cell_measurement_reflns_used    8033
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      33.96
_cell_measurement_theta_min      2.77
_cell_volume                     3204.7(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector_area_resol_mean 16.2060
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18154
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.069
_diffrn_reflns_theta_min         3.053
_exptl_absorpt_coefficient_mu    0.836
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SCALE3
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_description       prism
_exptl_crystal_F_000             1452
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .10
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         4243
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.191
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0431
_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^)+(0.0200P)^2^+6.6200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.0906
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3841
_reflns_number_total             4243
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj01481a2.cif
_cod_data_source_block           483typ28
_cod_depositor_comments          'Adding full bibliography for 7062483.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7062483
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              75276