High-Nuclearity 3d-4f Clusters as Enhanced Magnetic Coolers and Molecular Magnets
Jun-Bo Peng; Qian-Chong Zhang; Xiang-Jian Kong; Yan-Zhen Zheng; Yan-Ping Ren; La-Sheng Long; Rong-Bin Huang; Lan-Sun Zheng; Zhiping Zheng; Journal of the American Chemical Society 134 (2012) 3314–3317; doi:10.1021/ja209752z

data_4117505
_publ_section_title
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 High-Nuclearity 3d-4f Clusters as Enhanced Magnetic Coolers and Molecular
 Magnets
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3314
_journal_page_last               3317
_journal_paper_doi               10.1021/ja209752z
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C72 H458 Cl24 Gd42 Ni10 O410'
_chemical_formula_weight         15928.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.293(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.5958(9)
_cell_length_b                   36.8464(10)
_cell_length_c                   27.0024(8)
_cell_measurement_reflns_used    13265
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.1737
_cell_measurement_theta_min      2.7585
_cell_volume                     19379.2(12)
_computing_cell_refinement       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1088
_diffrn_reflns_av_sigmaI/netI    0.2792
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            87092
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    7.854
_exptl_absorpt_correction_T_max  0.2769
_exptl_absorpt_correction_T_min  0.2346
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            grassy
_exptl_crystal_density_diffrn    2.730
_exptl_crystal_description       block
_exptl_crystal_F_000             15092
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         4.633
_refine_diff_density_min         -1.578
_refine_diff_density_rms         0.333
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2221
_refine_ls_number_reflns         34667
_refine_ls_number_restraints     1051
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1835
_refine_ls_R_factor_gt           0.0853
_refine_ls_shift/su_max          0.140
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0425P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1523
_refine_ls_wR_factor_ref         0.1662
_reflns_number_gt                13397
_reflns_number_total             34667
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja209752z_si_004.cif
_cod_data_source_block           complex-3
_cod_database_code               4117505
_platon_complex-3_details
;
SQUEEZE removed 80 disordered water molecules per formula unit. This 
value is calculated based upon elemental analysis data.
;