THz-EPR-based Magneto-Structural Correlations for Cobalt(II) Single-Ion Magnets With Bis-Chelate Coordination
Maximilian H. Pohle; Thomas Lohmiller; Michael Böhme; Michał Rams; Sven Ziegenbalg; Helmar Görls; Alexander Schnegg; Winfried Plass; Chemistry - A European Journal 30 (2024) e202401545(1)–e202401545(14); doi:10.1002/chem.202401545

data_1573828
_publ_section_title
;
 THz-EPR-based Magneto-Structural Correlations for Cobalt(II) Single-Ion
 Magnets With Bis-Chelate Coordination
;
_journal_issue                   60
_journal_name_full               'Chemistry - A European Journal'
_journal_page_first              e202401545(1)
_journal_page_last               e202401545(14)
_journal_paper_doi               10.1002/chem.202401545
_journal_volume                  30
_journal_year                    2024
_chemical_formula_moiety         'C30 H30 Co N4 O2'
_chemical_formula_sum            'C30 H30 Co N4 O2'
_chemical_formula_weight         537.51
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/1
_cell_angle_alpha                115.0520(10)
_cell_angle_beta                 95.934(2)
_cell_angle_gamma                98.3720(10)
_cell_formula_units_Z            4
_cell_length_a                   10.1242(3)
_cell_length_b                   16.4696(4)
_cell_length_c                   17.3838(4)
_cell_measurement_reflns_used    14985
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.453
_cell_measurement_theta_min      2.238
_cell_volume                     2553.51(12)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14985
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.453
_diffrn_reflns_theta_min         2.238
_exptl_absorpt_coefficient_mu    0.708
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.044
_exptl_crystal_size_mid          0.034
_exptl_crystal_size_min          0.028
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     907
_refine_ls_number_reflns         11196
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+6.4702P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1161
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9501
_reflns_number_total             11196
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            chem.202401545.cif
_cod_data_source_block           FO5758_1
_cod_original_cell_volume        2553.50(12)
_cod_database_code               1573828
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_min   0.970
_shelx_estimated_absorpt_t_max   0.980
_shelx_res_checksum              43046
_shelx_hkl_checksum              75218