A series of new octanuclear Ln8 clusters: magnetic studies reveal a significant cryogenic magnetocaloric effect and slow magnetic relaxation
Li, Ling-Fei; Kuang, Wei-Wei; Li, Yi-Ming; Zhu, Li-Li; Xu, Yun; Yang, Pei-Pei; New Journal of Chemistry 43 (2019) 1617–; doi:10.1039/C8NJ04231D

data_7058066
_publ_section_title
;
 A series of new octanuclear Ln8 clusters: magnetic studies reveal a
 significant cryogenic magnetocaloric effect and slow magnetic relaxation
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1617
_journal_paper_doi               10.1039/C8NJ04231D
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C90 H100 Gd8 N16 O50'
_chemical_formula_weight         3463.85
_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_Hall           'I -4'
_space_group_name_H-M_alt        'I -4'
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-12-10 deposited with the CCDC.
2018-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.970(3)
_cell_length_b                   18.970(3)
_cell_length_c                   18.214(4)
_cell_measurement_temperature    293(2)
_cell_volume                     6555(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26736
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.147
_exptl_absorpt_coefficient_mu    4.072
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_F_000             3328
_refine_diff_density_max         1.432
_refine_diff_density_min         -1.046
_refine_diff_density_rms         0.149
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.50(3)
_refine_ls_extinction_coef       0.00147(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         5789
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0422
_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^)+(0.0716P)^2^+1.5413P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1080
_reflns_Friedel_coverage         0.932
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                5447
_reflns_number_total             5789
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj04231d2.cif
_cod_data_source_block           t
_cod_depositor_comments
'Adding full bibliography for 7058066--7058069.cif.'
_cod_original_cell_volume        6555(3)
_cod_database_code               7058066
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              53829
_shelx_hkl_checksum              7382