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_7250496
_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            'C54 H115 Co3 N8 O32.5 Yb3'
_chemical_formula_weight         2092.44
_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   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                90
_cell_angle_beta                 101.84(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.351(4)
_cell_length_b                   19.684(4)
_cell_length_c                   19.219(4)
_cell_measurement_reflns_used    3561
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.94
_cell_measurement_theta_min      2.18
_cell_volume                     7905(3)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1441
_diffrn_reflns_av_unetI/netI     0.0949
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            80774
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.532
_diffrn_reflns_theta_max         24.532
_diffrn_reflns_theta_min         0.974
_exptl_absorpt_coefficient_mu    4.212
_exptl_absorpt_correction_T_max  0.777
_exptl_absorpt_correction_T_min  0.579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_description       block
_exptl_crystal_F_000             4184
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.127
_refine_diff_density_min         -1.594
_refine_diff_density_rms         0.178
_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     1011
_refine_ls_number_reflns         13166
_refine_ls_number_restraints     217
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0541
_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^)+(0.0016P)^2^+70.7500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1300
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9458
_reflns_number_total             13166
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ra02513c2.cif
_cod_data_source_block           SDA-241
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C54 H115 Co3 N8 O32.50 Yb3'
_cod_database_code               7250496
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.472
_shelx_estimated_absorpt_t_max   0.786
_shelx_res_checksum              40775
_shelx_hkl_checksum              9113