Further insights into controlling the anisotropy of pentacoordinate Co(II) field-supported single-molecule magnets.
Choroba, Katarzyna; Machura, Barbara; Bieńko, Alina; Sawka, Jacek; Bieńko, Dariusz C; Rajnák, Cyril; Titiš, Ján; Boča, Roman; Ozerov, Mykhaylo; Ozarowski, Andrew; Dalton transactions (Cambridge, England : 2003) 54 (2025) 16973–16985; doi:10.1039/d5dt02098k

data_7719688
_publ_section_title
;
 Further insights into controlling the anisotropy of pentacoordinate
 Co(II) field-supported single-molecule magnets.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16973
_journal_page_last               16985
_journal_paper_doi               10.1039/d5dt02098k
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C20 H16 Cl2 Co N4'
_chemical_formula_sum            'C20 H16 Cl2 Co N4'
_chemical_formula_weight         442.20
_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-2014/6
_audit_update_record
;
2025-05-27 deposited with the CCDC.	2025-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                74.073(14)
_cell_angle_beta                 78.339(13)
_cell_angle_gamma                88.565(11)
_cell_formula_units_Z            2
_cell_length_a                   8.3740(9)
_cell_length_b                   10.0249(14)
_cell_length_c                   12.009(2)
_cell_measurement_reflns_used    2315
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5730
_cell_measurement_theta_min      3.9340
_cell_volume                     948.9(2)
_computing_cell_refinement       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_collection       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_reduction        'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_molecular_graphics
'Mercury (Macrae, J.Appl.Cryst. 41 (2008) 466-470'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Gemini A Ultra'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7885
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.046
_diffrn_reflns_theta_min         3.604
_exptl_absorpt_coefficient_mu    1.198
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. A51 (1995) 33-38'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_description       plate
_exptl_crystal_F_000             450
_exptl_crystal_size_max          0.435
_exptl_crystal_size_mid          0.177
_exptl_crystal_size_min          0.026
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3336
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0365
_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^)+(0.0386P)^2^+0.0643P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0855
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2680
_reflns_number_total             3336
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02098k2.cif
_cod_data_source_block           Co59
_cod_depositor_comments
'Adding full bibliography for 7719687--7719688.cif.'
_cod_database_code               7719688
_shelxl_version_number           2014/6
_shelx_res_checksum              53151
_shelx_hkl_checksum              16425