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_7720233
_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         'C66 H38 Co2 Li2 N8 O12'
_chemical_formula_sum            'C66 H38 Co2 Li2 N8 O12'
_chemical_formula_weight         1266.78
_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             2021-03-10
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6257)
;
_audit_update_record
;
2024-03-15 deposited with the CCDC.	2026-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                72.09(2)
_cell_angle_beta                 77.39(2)
_cell_angle_gamma                73.39(3)
_cell_formula_units_Z            1
_cell_length_a                   10.648(10)
_cell_length_b                   10.726(11)
_cell_length_c                   13.592(15)
_cell_measurement_reflns_used    4878
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      29.77
_cell_measurement_theta_min      2.50
_cell_volume                     1401(2)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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_unetI/netI     0.0803
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_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       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9358
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.591
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_T_max  0.3812
_exptl_absorpt_correction_T_min  0.3051
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0996 before and 0.0628 after correction.
The Ratio of minimum to maximum transmission is 0.8004.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_description       prizm
_exptl_crystal_F_000             646
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.160
_refine_diff_density_min         -1.675
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         9358
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0877
_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^)+18.7585P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2404
_refine_ls_wR_factor_ref         0.2436
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8255
_reflns_number_total             9358
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02560e2.cif
_cod_data_source_block           a_a
_cod_original_cell_volume        1401(3)
_cod_database_code               7720233
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.936
_shelx_estimated_absorpt_t_min   0.924
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.600(4)
 0.400(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C31) = Uanis(C30)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C7(H7), C11(H11), C13(H13), C14(H14), C15(H15),
 C19(H19), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26), C27(H27), C29(H29),
  C30(H30), C31(H31), C32(H32)
;
_shelx_res_checksum              62022
_olex2_submission_special_instructions 'No special instructions were received'