Wheel-like Gd42 Polynuclear Complex with Significant Magnetocaloric Effect
Che, ZiWei; Chen, JiTun; Wang, TianTian; Yan, Han; Zhou, Teng-Da; Guo, Rui; Sun, Wenbin; CrystEngComm  (2022) –; doi:10.1039/D2CE00315E

data_7244662
_publ_section_title
;
 Wheel-like Gd42 Polynuclear Complex with Significant Magnetocaloric
 Effect
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00315E
_journal_year                    2022
_chemical_formula_sum            'C280 H378 Gd42 O238'
_chemical_formula_weight         14156.30
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-02-28 deposited with the CCDC.	2022-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                104.141(2)
_cell_angle_beta                 103.764(2)
_cell_angle_gamma                99.321(2)
_cell_formula_units_Z            1
_cell_length_a                   16.9191(7)
_cell_length_b                   32.0586(13)
_cell_length_c                   33.1404(13)
_cell_measurement_reflns_used    9297
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      2.22
_cell_volume                     16461.5(12)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0831
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            433377
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.411
_diffrn_reflns_theta_min         2.021
_exptl_absorpt_coefficient_mu    4.227
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_description       block
_exptl_crystal_F_000             6650
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_exptl_transmission_factor_max   0.2
_exptl_transmission_factor_min   0.15
_refine_diff_density_max         1.667
_refine_diff_density_min         -0.981
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2530
_refine_ls_number_reflns         67401
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.082
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0609P)^2^+13.0608P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1307
_reflns_Friedel_coverage         0.000
_reflns_number_gt                40896
_reflns_number_total             67401
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00315e2.cif
_cod_data_source_block           1-Gd
_cod_original_cell_volume        16461.4(12)
_cod_database_code               7244662
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.551
_shelx_estimated_absorpt_t_max   0.610
_shelx_res_checksum              9382
_shelx_hkl_checksum              48741
_shelx_fab_checksum              87215