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_7720234
_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         'C50 H34 Co2 Li2 N4 O18'
_chemical_formula_sum            'C50 H34 Co2 Li2 N4 O18'
_chemical_formula_weight         1110.55
_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             2025-12-22
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-12-22 deposited with the CCDC.	2026-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                99.974(2)
_cell_angle_beta                 103.929(2)
_cell_angle_gamma                90.221(2)
_cell_formula_units_Z            1
_cell_length_a                   9.6334(4)
_cell_length_b                   9.7861(4)
_cell_length_c                   13.6111(5)
_cell_measurement_reflns_used    6528
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      35.82
_cell_measurement_theta_min      2.18
_cell_volume                     1225.22(9)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 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)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.998
_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  0.0625
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15934
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.414
_diffrn_reflns_theta_min         1.567
_exptl_absorpt_coefficient_mu    0.758
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_description       needle
_exptl_crystal_F_000             566
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         5015
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0427
_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^)+(0.0501P)^2^+0.2418P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1067
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3813
_reflns_number_total             5015
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02560e2.cif
_cod_data_source_block           1_a_CCDC1
_cod_database_code               7720234
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.978
_shelx_estimated_absorpt_t_min   0.805
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O2-C2B = O2-C4B
 1.3 with sigma of 0.02
 C4A-C3A \\sim C3A-C2A
 with sigma of 0.02
 O2-C2B \\sim O2-C4B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C3B) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(C2B) \\sim Ueq, Uanis(C2A)
\\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(C4A) \\sim Ueq,
Uanis(C4B) \\sim Ueq, Uanis(C5B) \\sim Ueq, Uanis(C5A) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(O4) \\sim Ueq: with sigma of 0.015 and sigma for terminal atoms of 0.03
Uanis(C2B) = Uanis(C2A)
Uanis(C5B) = Uanis(C5A)
Uanis(C4A) = Uanis(C4B)
Uanis(O3) = Uanis(C3B)
Uanis(O2) = Uanis(C3A)
4. Others
 Sof(C3B)=Sof(H3B)=Sof(C2B)=Sof(O2)=Sof(C5B)=Sof(H5B)=Sof(C4B)=Sof(H4B)=1-
 FVAR(1)
 Sof(C3A)=Sof(H3A)=Sof(C2A)=Sof(O3)=Sof(C5A)=Sof(H5A)=Sof(C4A)=Sof(H4A)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C22(H22), C19(H19), C16(H16), C3B(H3B), C25(H25), C17(H17), C18(H18),
 C23(H23), C24(H24), C13(H13), C8(H8), C9(H9), C10(H10), C5B(H5B), C15(H15),
 C14(H14), C4B(H4B), C3A(H3A), C5A(H5A), C4A(H4A)
;
_shelx_res_checksum              99978
_olex2_submission_special_instructions 'No special instructions were received'