Variations of heterometallic cores and magnetic properties in Co(iii)–Y/Ln isobutyrate clusters with N-butyldiethanolamine: from tetranuclear to octanuclear clusters
Stati, Dumitru; van Leusen, Jan; Kravtsov, Victor Ch.; Chumakov, Yurii; Kögerler, Paul; Baca, Svetlana G.; RSC Advances 15 (2025) 18209–18223; doi:10.1039/D5RA02513C

data_7250502
_publ_section_title
;
 Variations of heterometallic cores and magnetic properties in
 Co(iii)--Y/Ln isobutyrate clusters with N-butyldiethanolamine: from
 tetranuclear to octanuclear clusters
;
_journal_issue                   23
_journal_name_full               'RSC Advances'
_journal_page_first              18209
_journal_page_last               18223
_journal_paper_doi               10.1039/D5RA02513C
_journal_volume                  15
_journal_year                    2025
_chemical_formula_sum            'C47 H91.5 Co3 N7.5 Nd2 O26'
_chemical_formula_weight         1643.04
_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_method           SHELXL-2016/6
_audit_update_record
;
2023-01-31 deposited with the CCDC.	2025-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                110.90(3)
_cell_angle_beta                 110.74(3)
_cell_angle_gamma                96.08(3)
_cell_formula_units_Z            2
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_cell_length_b                   15.490(3)
_cell_length_c                   16.960(3)
_cell_measurement_reflns_used    623
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      15.39
_cell_measurement_theta_min      2.31
_cell_volume                     3296.8(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT, SADABS and XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1336
_diffrn_reflns_av_unetI/netI     0.1441
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33300
_diffrn_reflns_point_group_measured_fraction_full 0.990
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_diffrn_reflns_theta_max         24.253
_diffrn_reflns_theta_min         1.418
_exptl_absorpt_coefficient_mu    2.367
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.060
_exptl_transmission_factor_max   0.7450
_exptl_transmission_factor_min   0.5296
_refine_diff_density_max         1.017
_refine_diff_density_min         -1.125
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         10546
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0579
_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^)+(0.0002P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1316
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6733
_reflns_number_total             10546
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ra02513c2.cif
_cod_data_source_block           SD-249_sb
_cod_original_cell_volume        3296.8(14)
_cod_original_formula_sum        'C47 H91.50 Co3 N7.50 Nd2 O26'
_cod_database_code               7250502
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.675
_shelx_estimated_absorpt_t_max   0.871
_shelx_res_checksum              63877
_shelx_hkl_checksum              26845