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_7250498
_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            'C36 H70 Co2 Er2 N6 O20'
_chemical_formula_weight         1359.36
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                 100.451(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_b                   9.4719(3)
_cell_length_c                   19.6397(5)
_cell_measurement_reflns_used    3323
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0790
_cell_measurement_theta_min      3.4740
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_computing_cell_refinement
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01) 
;
_computing_data_collection
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01) 
;
_computing_data_reduction
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01) 
;
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9914
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10454
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.012
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.738
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_description       block
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.740
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         4742
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0363P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0902
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3715
_reflns_number_total             4742
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ra02513c2.cif
_cod_data_source_block           V_5101_SD137
_cod_original_cell_volume        2710.00(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7250498
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.316
_shelx_estimated_absorpt_t_max   0.865
_exptl_absorpt_special_details   sadabs
_shelx_res_checksum              1645
_shelx_hkl_checksum              44037