MoO42–templated Ln20Ni21 heterometallic clusters with a large low-field magnetic entropy
Yu, Yating; Bai, Xu; Wang, Qin; Wang, Jilei; Xiang, Xinying; Zhou, Jiulin; Li, Siman; Xu, Yan; Dalton Transactions  (2023) –; doi:10.1039/D3DT01811C

data_7713462
_publ_section_title
;
 MoO42--templated Ln20Ni21 heterometallic clusters with a large low-field
 magnetic entropy
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01811C
_journal_year                    2023
_chemical_formula_sum            'C44 H139 Co4 Fe6 K2 N28 Na2 O167.5 P4 W32'
_chemical_formula_weight         10442.90
_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_block_doi                 10.5517/ccdc.csd.cc2frytz
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-04-19 deposited with the CCDC.	2023-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                75.1210(10)
_cell_angle_beta                 87.3360(10)
_cell_angle_gamma                68.5010(10)
_cell_formula_units_Z            1
_cell_length_a                   14.2060(14)
_cell_length_b                   15.9573(16)
_cell_length_c                   23.367(2)
_cell_measurement_reflns_used    9175
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.714
_cell_measurement_theta_min      2.3125
_cell_volume                     4756.6(8)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0680
_diffrn_reflns_av_unetI/netI     0.0803
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            34616
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.008
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         0.903
_exptl_absorpt_coefficient_mu    20.240
_exptl_absorpt_correction_T_max  0.195
_exptl_absorpt_correction_T_min  0.164
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            brown-black
_exptl_crystal_density_diffrn    3.646
_exptl_crystal_description       rhombus-bulk
_exptl_crystal_F_000             4691
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_refine_diff_density_max         3.284
_refine_diff_density_min         -2.276
_refine_diff_density_rms         0.469
_refine_ls_extinction_coef       0.000202(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   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1345
_refine_ls_number_reflns         16615
_refine_ls_number_restraints     756
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0575P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1208
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13002
_reflns_number_total             16615
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt01811c2.cif
_cod_data_source_block           co
_cod_original_cell_volume        4756.7(8)
_cod_original_formula_sum        'C44 H139 Co4 Fe6 K2 N28 Na2 O167.50 P4 W32'
_cod_database_code               7713462
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.164
_shelx_estimated_absorpt_t_max   0.195
_exptl_absorpt_special_details   '(SADABS; Sheldrick, 2003)'
_shelx_res_checksum              69857