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_7250495
_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            'C48 H93 Co3 N8 O26 Sm2'
_chemical_formula_weight         1675.79
_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                111.12(3)
_cell_angle_beta                 110.65(3)
_cell_angle_gamma                96.27(3)
_cell_formula_units_Z            2
_cell_length_a                   14.783(3)
_cell_length_b                   15.319(3)
_cell_length_c                   16.857(3)
_cell_measurement_reflns_used    21815
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      1.50
_cell_volume                     3207.8(17)
_computing_cell_refinement
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)
;
_computing_data_reduction
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.90, Darmstadt 2020
;
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            54680
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.305
_diffrn_source                   'Genix Mo'
_exptl_absorpt_coefficient_mu    2.646
_exptl_absorpt_correction_T_max  0.0331
_exptl_absorpt_correction_T_min  0.0201
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_description       block
_exptl_crystal_F_000             1700
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.362
_exptl_crystal_size_min          0.325
_refine_diff_density_max         2.043
_refine_diff_density_min         -1.821
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     843
_refine_ls_number_reflns         11279
_refine_ls_number_restraints     95
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0432
_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^)+(0.0858P)^2^+5.1570P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1204
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10376
_reflns_number_total             11279
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ra02513c2.cif
_cod_data_source_block           sba-5_a
_cod_original_cell_volume        3208.0(14)
_cod_database_code               7250495
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.425
_shelx_estimated_absorpt_t_max   0.480
_shelx_res_checksum              70631
_shelx_hkl_checksum              97397