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_1569166
_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         'C52 H48 Co F20 K2 N4 O16, 2(C4 H10 O)'
_chemical_formula_sum            'C60 H68 Co F20 K2 N4 O18'
_chemical_formula_weight         1650.31
_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
;
2023-02-07 deposited with the CCDC.	2023-05-12 downloaded from the CCDC.
;
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_cell_measurement_temperature    133(2)
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_cell_volume                     7048.2(5)
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_diffrn_ambient_temperature      133(2)
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_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       \w
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_exptl_crystal_colour            'pale orange'
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_refine_ls_R_factor_all          0.1214
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.1156P)^2^+2.7194P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           3-sg34
_cod_depositor_comments
'Adding full bibliography for 1569163--1569167.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
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_shelx_shelxl_version_number     2018/3
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_shelx_res_checksum              62386