A New Family of Boat-Shaped Ln8 Clusters Exhibiting Magnetocaloric Effect and Slow Magnetic Relaxation
Li, Jianian; Li, Ningfang; Wang, Jilei; Liu, Xiaomei; Ping, Qingdong; Zang, Tingting; Mei, Hua; Xu, Yan; Dalton Transactions  (2021) –; doi:10.1039/D1DT02390J

data_7708122
_publ_section_title
;
 A New Family of Boat-Shaped Ln8 Clusters Exhibiting Magnetocaloric Effect
 and Slow Magnetic Relaxation
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02390J
_journal_year                    2021
_chemical_formula_sum            'C84 H104 Gd8 N14 O57'
_chemical_formula_weight         3479.81
_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-2018/3
_audit_update_record
;
2021-07-16 deposited with the CCDC.	2021-08-23 downloaded from the CCDC.
;
_cell_angle_alpha                81.864(3)
_cell_angle_beta                 86.932(3)
_cell_angle_gamma                67.514(3)
_cell_formula_units_Z            1
_cell_length_a                   13.915(4)
_cell_length_b                   15.484(4)
_cell_length_c                   15.682(5)
_cell_measurement_reflns_used    4786
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.199
_cell_measurement_theta_min      2.249
_cell_volume                     3090.5(16)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0836
_diffrn_reflns_av_unetI/netI     0.1025
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
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_diffrn_reflns_number            20139
_diffrn_reflns_point_group_measured_fraction_full 0.984
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_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         1.312
_exptl_absorpt_coefficient_mu    4.321
_exptl_absorpt_correction_T_max  0.625
_exptl_absorpt_correction_T_min  0.625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.870
_exptl_crystal_description       bulk
_exptl_crystal_F_000             1674
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_refine_diff_density_max         2.411
_refine_diff_density_min         -1.959
_refine_diff_density_rms         0.231
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         10746
_refine_ls_number_restraints     83
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0559
_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^)+(0.0715P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1335
_refine_ls_wR_factor_ref         0.1454
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7315
_reflns_number_total             10746
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02390j2.cif
_cod_data_source_block           Gd
_cod_original_cell_volume        3090.7(15)
_cod_database_code               7708122
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.625
_shelx_estimated_absorpt_t_max   0.625
_shelx_res_checksum              68514
_shelx_fab_checksum              37256