Slow magnetic relaxation in dinuclear Co(iii)–Co(ii) complexes containing a five-coordinated Co(ii) centre with easy-axis anisotropy
Liu, Mengyao; Yang, Yimou; Jing, Rong; Zheng, Shaojun; Yuan, Aihua; Wang, Zhenxing; Luo, Shu-Chang; Liu, Xiangyu; Cui, Hui-Hui; Ouyang, Zhong-Wen; Chen, Lei; Dalton Transactions  (2022) –; doi:10.1039/D2DT00857B

data_7710289
_publ_section_title
;
 Slow magnetic relaxation in dinuclear Co(iii)--Co(ii) complexes
 containing a five-coordinated Co(ii) centre with easy-axis anisotropy
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00857B
_journal_year                    2022
_chemical_formula_sum            'C85 H108 Cl2 Co4 N24 O8'
_chemical_formula_weight         1900.57
_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   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-04-21 deposited with the CCDC.	2022-05-18 downloaded from the CCDC.
;
_cell_angle_alpha                69.604(5)
_cell_angle_beta                 84.300(5)
_cell_angle_gamma                81.659(6)
_cell_formula_units_Z            2
_cell_length_a                   13.743(2)
_cell_length_b                   18.029(3)
_cell_length_c                   20.727(3)
_cell_measurement_reflns_used    9978
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      51.31
_cell_measurement_theta_min      2.47
_cell_volume                     4756.1(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1149
_diffrn_reflns_av_unetI/netI     0.1274
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            50536
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.020
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_min         1.214
_exptl_absorpt_coefficient_mu    0.806
_exptl_absorpt_correction_T_max  0.7769
_exptl_absorpt_correction_T_min  0.7392
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_description       block
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.330
_refine_diff_density_max         0.790
_refine_diff_density_min         -1.102
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1122
_refine_ls_number_reflns         16766
_refine_ls_number_restraints     278
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.1435
_refine_ls_R_factor_gt           0.0859
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1483P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2391
_refine_ls_wR_factor_ref         0.2672
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9724
_reflns_number_total             16766
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00857b2.cif
_cod_data_source_block           Co2
_cod_database_code               7710289
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.739
_shelx_estimated_absorpt_t_max   0.777
_shelx_res_checksum              25616
_shelx_fab_checksum              88190