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_1569164
_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 F20 N4 O4 Zn 2-, 2(C24 H20 P +)'
_chemical_formula_sum            'C76 H40 F20 N4 O4 P2 Zn'
_chemical_formula_weight         1580.43
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-02-07 deposited with the CCDC.	2023-05-12 downloaded from the CCDC.
;
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_cell_angle_gamma                68.825(4)
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_cell_volume                     3283.2(3)
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_diffrn_ambient_temperature      133(2)
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_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0212P)^2^+11.4374P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1404
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_reflns_number_gt                9685
_reflns_number_total             13939
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc00813d2.cif
_cod_data_source_block           5-sg41
_cod_depositor_comments
'Adding full bibliography for 1569163--1569167.cif.'
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