Exploring the magnetic anisotropy and slow relaxation in heterometallic Co<sup>II</sup>-Ln<sup>III</sup>-Co<sup>II</sup> complexes: from synthesis to <i>ab initio</i> insights.
Samanta, Sukhendu Bikash; Roy, Soumalya; Konieczny, Piotr; Pełka, Robert; Baran, Stanisław; Himchan, Mo; Dey, Atanu; Lee, Junseong; Das, Sourav; Dalton transactions (Cambridge, England : 2003) 54 (2025) 16492–16507; doi:10.1039/d5dt02024g

data_7719628
_publ_section_title
;
 Exploring the magnetic anisotropy and slow relaxation in heterometallic
 Co<sup>II</sup>-Ln<sup>III</sup>-Co<sup>II</sup> complexes: from
 synthesis to <i>ab initio</i> insights.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16492
_journal_page_last               16507
_journal_paper_doi               10.1039/d5dt02024g
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C42 H42 Cl2 Co2 Er N6 O8, Cl, C H Cl3, C H4 O'
_chemical_formula_sum            'C44 H47 Cl6 Co2 Er N6 O9'
_chemical_formula_weight         1301.69
_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   mixed
_audit_creation_date             2024-11-21
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-08-22 deposited with the CCDC.	2025-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                92.1552(18)
_cell_angle_beta                 105.4675(15)
_cell_angle_gamma                109.8515(16)
_cell_formula_units_Z            2
_cell_length_a                   12.8167(4)
_cell_length_b                   14.6711(5)
_cell_length_c                   16.2516(6)
_cell_measurement_reflns_used    9842
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.10
_cell_measurement_theta_min      2.45
_cell_volume                     2742.35(17)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            39107
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.112
_diffrn_reflns_theta_min         1.491
_exptl_absorpt_coefficient_mu    2.460
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.4626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/2 (Bruker,2014/2) was used for absorption correction.
wR2(int) was 0.0996 before and 0.0423 after correction.
The Ratio of minimum to maximum transmission is 0.6207.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_description       needle
_exptl_crystal_F_000             1298
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.033
_refine_diff_density_max         1.643
_refine_diff_density_min         -1.210
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         10876
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0278
_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^)+(0.0356P)^2^+3.2066P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0720
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9827
_reflns_number_total             10876
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02024g2.cif
_cod_data_source_block           Compound_5
_cod_depositor_comments
'Adding full bibliography for 7719627--7719631.cif.'
_cod_database_code               7719628
_shelx_shelxl_version_number     2019/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O6-H6A
 0.85 with sigma of 0.01
 C45-H6A
 1.868822 with sigma of 0.02
 Co2-H6A
 2.698725 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C40(H40)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C18(H18), C4(H4), C2(H2), C13(H13), C16(H16), C11(H11), C17(H17),
 C25(H25), C15(H15), C33(H33), C27(H27), C21(H21), C46(H46), C9(H9), C30(H30),
 C28(H28), C23(H23), C29(H29), C8(H8A), C22(H22), C36(H36), C35(H35), C3(H3),
 C10(H10), C34(H34)
3.c Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C68(H68A,H68B,H68C), C39(H39A,H39B,H39C), C41(H41A,H41B,
 H41C), C45(H45A,H45B,H45C)
3.d Idealised tetrahedral OH refined as rotating group:
 O5(H5), O8(H8), O7(H7), O9(H9A)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              7866
_shelx_hkl_checksum              60553
_shelx_fab_checksum              58085
_olex2_submission_special_instructions 'No special instructions were received'