Easy-axis magnetic anisotropy in tetragonally elongated cobalt(II) complexes beyond the spin-Hamiltonian formalism
Mičová, Romana; Rajnák, Cyril; Titis, Jan; Bieńko, Alina; Moncol, Jan; Samolova, Erika; Boca, Roman; Dalton Transactions  (2023) –; doi:10.1039/D3DT00990D

data_7712951
_publ_section_title
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 Easy-axis magnetic anisotropy in tetragonally elongated cobalt(II)
 complexes beyond the spin-Hamiltonian formalism
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00990D
_journal_year                    2023
_chemical_formula_moiety         'C24 H20 Co F12 N2 O4'
_chemical_formula_sum            'C24 H20 Co F12 N2 O4'
_chemical_formula_weight         687.351
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-12-03
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
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2023-01-15 deposited with the CCDC.	2023-05-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.742(3)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   8.0773(3)
_cell_length_b                   26.4017(12)
_cell_length_c                   19.7244(9)
_cell_measurement_reflns_used    19010
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      71.53
_cell_measurement_theta_min      2.83
_cell_volume                     4132.6(3)
_computing_cell_refinement
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)
;
_computing_data_reduction
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution
;
Superflip  (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS3R 300K'
_diffrn_measured_fraction_theta_full 0.9936
_diffrn_measured_fraction_theta_max 0.9772
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'Stoe Stadivari with Xenocs Genix3D Cu HF'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0758
_diffrn_reflns_av_unetI/netI     0.0650
_diffrn_reflns_Laue_measured_fraction_full 0.9936
_diffrn_reflns_Laue_measured_fraction_max 0.9772
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            47313
_diffrn_reflns_point_group_measured_fraction_full 0.9936
_diffrn_reflns_point_group_measured_fraction_max 0.9772
_diffrn_reflns_theta_full        67.6859
_diffrn_reflns_theta_max         71.84
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    5.969
_exptl_absorpt_correction_T_max  0.1324
_exptl_absorpt_correction_T_min  0.0422
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, J. Koziskova, F. Hahn, J. Richter, J. Kozisek, 
Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_description       block
_exptl_crystal_F_000             2066.933
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.5939
_refine_diff_density_min         -0.5795
_refine_diff_density_rms         0.1479
_refine_ls_d_res_high            0.8114
_refine_ls_d_res_low             15.6222
_refine_ls_goodness_of_fit_ref   1.0361
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     703
_refine_ls_number_reflns         7914
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.0338
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0363P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0943
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              32
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                5087
_reflns_number_total             7914
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3dt00990d2.cif
_cod_data_source_block           1
_cod_database_code               7712951
_olex2_refinement_description
;
1. Restrained distances
 C36-H36A = C36-H36B = C36-H36C
 1.077 with sigma of 0.02
 C29-H29A = C29-H29B = C29-H29C
 1.077 with sigma of 0.02
 C12-H12A = C12-H12B = C12-H12C
 1.077 with sigma of 0.02
 C11-H11A = C11-H11B
 1.092 with sigma of 0.02
 C35-H35A = C35-H35B
 1.092 with sigma of 0.02
 C28-H28A = C28-H28B
 1.092 with sigma of 0.02
 C3-H3
 1.083 with sigma of 0.02
 C6-H6
 1.083 with sigma of 0.02
 C9-H9
 1.083 with sigma of 0.02
 C10-H10
 1.083 with sigma of 0.02
 H15-C15
 1.083 with sigma of 0.02
 C20-H20
 1.083 with sigma of 0.02
 C23-H23
 1.083 with sigma of 0.02
 C24-H24
 1.083 with sigma of 0.02
 C26-H26
 1.083 with sigma of 0.02
 C27-H27
 1.083 with sigma of 0.02
 C30-H30
 1.083 with sigma of 0.02
 C31-H31
 1.083 with sigma of 0.02
 C33-H33
 1.083 with sigma of 0.02
 C34-H34
 1.083 with sigma of 0.02
 H29A-H29B \\sim H29A-H29C \\sim H29B-H29C
 with sigma of 0.04
;
_olex2_submission_special_instructions 'No special instructions were received'