Single-molecule magnet behavior in heterometallic decanuclear [Ln<sub>2</sub>Fe<sub>8</sub>] (Ln = Y, Dy, Ho, Tb, Gd) coordination clusters.
Chen, Man-Ting; Zhao, Hai-Xia; Long, La-Sheng; Zheng, Lan-Sun; Dalton transactions (Cambridge, England : 2003) 53 (2024) 3097–3103; doi:10.1039/d3dt03832g

data_7714951
_publ_section_title
;
 Single-molecule magnet behavior in heterometallic decanuclear
 [Ln<sub>2</sub>Fe<sub>8</sub>] (Ln = Y, Dy, Ho, Tb, Gd) coordination
 clusters.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3097
_journal_page_last               3103
_journal_paper_doi               10.1039/d3dt03832g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C61 H69 Cl6 Fe8 Gd2 N10 O50'
_chemical_formula_weight         2716.26
_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-2018/1
_audit_update_record
;
2023-12-16 deposited with the CCDC.	2024-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.729(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.8630(3)
_cell_length_b                   13.5261(3)
_cell_length_c                   27.5985(4)
_cell_measurement_reflns_used    9169
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.5110
_cell_measurement_theta_min      3.2560
_cell_volume                     5172.70(18)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'four-circle diffractometer'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_av_unetI/netI     0.0708
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21290
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.648
_diffrn_reflns_theta_min         3.526
_exptl_absorpt_coefficient_mu    19.096
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.07802
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_description       block
_exptl_crystal_F_000             2686
_refine_diff_density_max         2.231
_refine_diff_density_min         -1.307
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     680
_refine_ls_number_reflns         9323
_refine_ls_number_restraints     614
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0875
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1807P)^2^+2.1852P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2410
_refine_ls_wR_factor_ref         0.2629
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7308
_reflns_number_total             9323
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03832g2.cif
_cod_data_source_block           Gd2Fe8
_cod_depositor_comments
'Adding full bibliography for 7714948--7714952.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7714951
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              94418
_shelx_fab_checksum              651