Spin-Electric Coupling in a Cobalt(II)-Based Spin Triangle Revealed by Electric-Field-Modulated Electron Spin Resonance Spectroscopy
Benjamin Kintzel; Maria Fittipaldi; Michael Böhme; Alberto Cini; Lorenzo Tesi; Axel Buchholz; Roberta Sessoli; Winfried Plass; Angewandte Chemie International Edition 60 (2021) 8832–8838; doi:10.1002/anie.202017116

data_1576538
_publ_section_title
;
 Spin-Electric Coupling in a Cobalt(II)-Based Spin Triangle Revealed by
 Electric-Field-Modulated Electron Spin Resonance Spectroscopy
;
_journal_issue                   16
_journal_name_full               'Angewandte Chemie International Edition'
_journal_page_first              8832
_journal_page_last               8838
_journal_paper_doi               10.1002/anie.202017116
_journal_volume                  60
_journal_year                    2021
_chemical_formula_sum            'C64 H60 Cl4 Co3 N18 O4'
_chemical_formula_weight         1463.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 107.740(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.2386(16)
_cell_length_b                   17.608(2)
_cell_length_c                   16.047(2)
_cell_measurement_reflns_used    9576
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      72.5899
_cell_measurement_theta_min      2.8913
_cell_volume                     3293.6(7)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuKa
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_unetI/netI     0.0808
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29857
_diffrn_reflns_theta_full        72.40
_diffrn_reflns_theta_max         72.40
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    7.851
_exptl_absorpt_correction_T_max  0.51
_exptl_absorpt_correction_T_min  0.41
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'clear light red'
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1502
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.949
_refine_diff_density_min         -0.949
_refine_ls_abs_structure_details
;
Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.009(7)
_refine_ls_extinction_coef       0.00057(10)
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     840
_refine_ls_number_reflns         9241
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0558
_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^)+(0.0574P)^2^+6.3252P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1271
_refine_ls_wR_factor_ref         0.1452
_reflns_number_gt                7625
_reflns_number_total             9241
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Co3.cif
_cod_data_source_block           Co3_1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_cell_volume        3293.6(8)
_cod_database_code               1576538
_shelx_res_checksum              74501
_shelx_hkl_checksum              28151