Magnetic anisotropies and slow magnetic relaxation of three tetrahedral tetrakis(pseudohalido)–cobalt(ii) complexes
Chen, Shu-Yang; Lv, Wei; Cui, Hui-Hui; Chen, Lei; Zhang, Yi-Quan; Chen, Xue-Tai; Wang, Zhenxing; Ouyang, Zhong-Wen; Yan, Hong; Xue, Zi-Ling; New Journal of Chemistry 45 (2021) 16852–16861; doi:10.1039/D1NJ01916C

data_7060929
_publ_section_title
;
 Magnetic anisotropies and slow magnetic relaxation of three tetrahedral
 tetrakis(pseudohalido)--cobalt(ii) complexes
;
_journal_issue                   36
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16852
_journal_page_last               16861
_journal_paper_doi               10.1039/D1NJ01916C
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'C52 H40 Co N4 P2 S4'
_chemical_formula_weight         969.99
_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-2018/3
_audit_update_record
;
2021-08-05 deposited with the CCDC.	2021-08-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.721(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.538(3)
_cell_length_b                   15.0939(18)
_cell_length_c                   14.9601(18)
_cell_measurement_reflns_used    4149
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.625
_cell_measurement_theta_min      2.383
_cell_volume                     4820.0(10)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.976
_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  0.0274
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11605
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.491
_diffrn_reflns_theta_min         1.652
_exptl_absorpt_coefficient_mu    0.636
_exptl_absorpt_correction_T_max  0.9163
_exptl_absorpt_correction_T_min  0.8728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_description       block
_exptl_crystal_F_000             2004
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         5410
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0458
_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^)+(0.0769P)^2^+1.1571P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1318
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4123
_reflns_number_total             5410
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj01916c2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7060928--7060930.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7060929
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.873
_shelx_estimated_absorpt_t_max   0.916
_shelx_res_checksum              89605