The influence of the coordination environment of cobalt(II) ions on the magnetic properties of heterometallic complexes with a {Co<sub>2</sub>Li<sub>2</sub>} metal core.
Rubtsova, Irina K.; Yambulatov, Dmitriy S.; Shmelev, Maxim A.; Voronina, Julia K.; Goloveshkin, Alexander S.; Babeshkin, Konstantin A.; Efimov, Nikolay N.; Matiukhina, Anna K.; Nikolaevskii, Stanislav A.; Kiskin, Mikhail A.; Eremenko, Igor L.; Dalton transactions (Cambridge, England : 2003) 55 (2026) 2883–2892; doi:10.1039/d5dt02560e

data_7720231
_publ_section_title
;
 The influence of the coordination environment of cobalt(II) ions on the
 magnetic properties of heterometallic complexes with a
 {Co<sub>2</sub>Li<sub>2</sub>} metal core.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2883
_journal_page_last               2892
_journal_paper_doi               10.1039/d5dt02560e
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C52 H36 Co2 Li2 N2 O18'
_chemical_formula_sum            'C52 H36 Co2 Li2 N2 O18'
_chemical_formula_weight         1108.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2026-01-12
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2026-01-12 deposited with the CCDC.	2026-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.0200(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.9374(4)
_cell_length_b                   9.8710(3)
_cell_length_c                   17.3397(4)
_cell_measurement_reflns_used    5048
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.40
_cell_volume                     2444.71(11)
_computing_cell_refinement       'SAINT V8.35A (?, 2016)'
_computing_data_reduction        'SAINT V8.35A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0543
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23630
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.401
_exptl_absorpt_coefficient_mu    0.758
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0643 before and 0.0561 after correction.
The Ratio of minimum to maximum transmission is 0.9190.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_description       plate
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4801
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0600
_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^)+(0.0391P)^2^+4.9470P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1259
_refine_ls_wR_factor_ref         0.1355
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3698
_reflns_number_total             4801
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02560e2.cif
_cod_data_source_block           01_a
_cod_database_code               7720231
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.928
_shelx_estimated_absorpt_t_min   0.863
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O3A-C2A = O3B-C2B
 1.35 with sigma of 0.02
 O3A-C3A
 1.35 with sigma of 0.02
 C5A-C2A = C5B-C2B
 1.45 with sigma of 0.02
 C4B-C3B
 1.45 with sigma of 0.02
 C4A-C3A
 1.45 with sigma of 0.02
 C4A-C3A \\sim C4B-C3B
 with sigma of 0.02
 O3A-C2A \\sim O3B-C2B
 with sigma of 0.02
 O3B-C3B \\sim O3A-C3A
 with sigma of 0.02
 C5B-C2B \\sim C5A-C2A
 with sigma of 0.02
 C5A-C4A \\sim C5B-C4B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C21A) \\sim Ueq, Uanis(C21B) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C21B) \\sim Ueq, Uanis(C21A) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.1
Uanis(C22B) \\sim Ueq, Uanis(C22A) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.1
Uanis(C2B) \\sim Ueq, Uanis(C2A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C3A) \\sim Ueq, Uanis(C3B) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C4B) = Uanis(C5B)
Uanis(C16B) = Uanis(C16A)
Uanis(C17B) = Uanis(C17A)
Uanis(C18B) = Uanis(C18A)
Uanis(C19B) = Uanis(C19A)
Uanis(C20B) = Uanis(C20A)
Uanis(N1B) = Uanis(N1A)
Uanis(C21B) = Uanis(C21A)
Uanis(C22B) = Uanis(C22A)
Uanis(C23B) = Uanis(C23A)
Uanis(C24B) = Uanis(C24A)
Uanis(C25B) = Uanis(C25A)
Uanis(C26B) = Uanis(C26A)
Uanis(C5B) = Uanis(C5A)
Uanis(C4B) = Uanis(C4A)
Uanis(O3B) = Uanis(O3A)
4. Others
 Fixed Sof: O3B(0.5) N1B(0.5) C16B(0.5) H16B(0.5) C17B(0.5) H17B(0.5)
 C18B(0.5) C19B(0.5) H19B(0.5) C20B(0.5) H20B(0.5) C21B(0.5) C22B(0.5)
 H22B(0.5) C23B(0.5) H23B(0.5) C24B(0.5) H24B(0.5) C25B(0.5) H25B(0.5)
 C26B(0.5) H26B(0.5) C2B(0.5) C3A(0.5) H3A(0.5) C5B(0.5) H5B(0.5) C4B(0.5)
 H4B(0.5) O3A(0.5) C2A(0.5) C3B(0.5) H3B(0.5) C5A(0.5) H5A(0.5) C4A(0.5)
 H4A(0.5) N1A(0.5) C16A(0.5) H16A(0.5) C17A(0.5) H17A(0.5) C18A(0.5) C19A(0.5)
 H19A(0.5) C20A(0.5) H20A(0.5) C21A(0.5) C22A(0.5) H22A(0.5) C23A(0.5)
 H23A(0.5) C24A(0.5) H24A(0.5) C25A(0.5) H25A(0.5) C26A(0.5) H26A(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C16B(H16B), C17B(H17B), C19B(H19B), C20B(H20B), C22B(H22B), C23B(H23B),
 C24B(H24B), C25B(H25B), C26B(H26B), C3A(H3A), C5B(H5B), C4B(H4B), C10(H10),
 C15(H15), C9(H9), C8(H8), C14(H14), C13(H13), C3B(H3B), C5A(H5A), C4A(H4A),
 C16A(H16A), C17A(H17A), C19A(H19A), C20A(H20A), C22A(H22A), C23A(H23A),
 C24A(H24A), C25A(H25A), C26A(H26A)
5.b Fitted hexagon refined as free rotating group:
 N1B(C16B,C17B,C18B,C19B,C20B), C21B(C22B,C23B,C24B,C25B,C26B), N1A(C16A,C17A,
 C18A,C19A,C20A), C21A(C22A,C23A,C24A,C25A,C26A)
;
_shelx_res_checksum              86058
_olex2_submission_special_instructions 'No special instructions were received'