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_7719627
_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 N6 O8 Y, C H Cl3, 2(C H4 O), Cl'
_chemical_formula_sum            'C45 H51 Cl6 Co2 N6 O10 Y'
_chemical_formula_weight         1255.39
_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_date             2024-09-11
_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                92.029(2)
_cell_angle_beta                 105.5766(19)
_cell_angle_gamma                109.7759(18)
_cell_formula_units_Z            2
_cell_length_a                   12.7983(5)
_cell_length_b                   14.6734(6)
_cell_length_c                   16.2264(6)
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.934
_cell_measurement_theta_min      2.502
_cell_volume                     2735.27(19)
_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      150.00
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.978
_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  0.0261
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36425
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.963
_diffrn_reflns_theta_min         1.845
_exptl_absorpt_coefficient_mu    2.002
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.4996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/2 (Bruker,2014/2) was used for absorption correction.
wR2(int) was 0.0821 before and 0.0394 after correction.
The Ratio of minimum to maximum transmission is 0.6703.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_description       needle
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.229
_refine_diff_density_min         -1.198
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         10476
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0458
_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^)+(0.0793P)^2^+3.2381P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1356
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8383
_reflns_number_total             10476
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02024g2.cif
_cod_data_source_block           compound-1
_cod_depositor_comments
'Adding full bibliography for 7719627--7719631.cif.'
_cod_database_code               7719627
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.907
_shelx_estimated_absorpt_t_min   0.501
_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
 C44-O10
 1.51 with sigma of 0.02
 C45-O11
 1.35 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: O10(0.5) H10A(0.5) C44(0.5) H44A(0.5) H44B(0.5) H44C(0.5) O11(0.5)
 H11A(0.5) C45(0.5) H45A(0.5) H45B(0.5) H45C(0.5)
5.a Ternary CH refined with riding coordinates:
 C46(H46)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3A), C4(H4), C6(H6A), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23),
  C25(H25), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C35(H35),
 C36(H36), C37(H37), C38(H38)
5.c Tetrahedral OH refined with riding coordinates:
 O10(H10A), O11(H11A)
5.d Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,
 H42C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C43(H43A,H43B,H43C)
5.e Idealised tetrahedral OH refined as rotating group:
 O3(H3), O6(H6), O7(H7), O8(H8), O9(H9A)
;
_shelx_res_checksum              84124
_shelx_hkl_checksum              17337
_olex2_submission_special_instructions 'No special instructions were received'