Air-stable four-coordinate cobalt(ii) single-ion magnets: experimental and <i>ab initio</i> ligand field analyses of correlations between dihedral angles and magnetic anisotropy.
Gupta, Sandeep K.; Rao, Shashank V.; Demeshko, Serhiy; Dechert, Sebastian; Bill, Eckhard; Atanasov, Mihail; Neese, Frank; Meyer, Franc; Chemical science 14 (2023) 6355–6374; doi:10.1039/d3sc00813d

data_1569163
_publ_section_title
;
 Air-stable four-coordinate cobalt(ii) single-ion magnets: experimental
 and <i>ab initio</i> ligand field analyses of correlations between
 dihedral angles and magnetic anisotropy.
;
_journal_issue                   23
_journal_name_full               'Chemical science'
_journal_page_first              6355
_journal_page_last               6374
_journal_paper_doi               10.1039/d3sc00813d
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C28 Co F20 N4 O4 2-, 2(C16 H36 N +)'
_chemical_formula_sum            'C60 H72 Co F20 N6 O4'
_chemical_formula_weight         1380.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-02-07 deposited with the CCDC.	2023-05-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.170(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.3077(17)
_cell_length_b                   25.5036(18)
_cell_length_c                   22.5731(17)
_cell_measurement_reflns_used    285
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      16.2099
_cell_measurement_theta_min      1.8695
_cell_volume                     12887.3(16)
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.10'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2012)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1974
_diffrn_reflns_av_unetI/netI     0.0911
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            310689
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.945
_diffrn_source                   'Microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.374
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker AXS, 2016)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_description       block
_exptl_crystal_F_000             5704
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.076
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1679
_refine_ls_number_reflns         26342
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1696
_refine_ls_R_factor_gt           0.0866
_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^)+(0.0663P)^2^+45.7061P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1888
_refine_ls_wR_factor_ref         0.2317
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13888
_reflns_number_total             26342
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc00813d2.cif
_cod_data_source_block           1-sg37_21
_cod_depositor_comments
'Adding full bibliography for 1569163--1569167.cif.'
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               1569163
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.835
_shelx_estimated_absorpt_t_max   0.972
_shelx_res_checksum              24001