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_4117504
_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            'C86 H480 Cl25 Co10 Dy42 O411'
_chemical_formula_weight         16393.25
_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                 97.142(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.046(3)
_cell_length_b                   36.868(6)
_cell_length_c                   26.981(4)
_cell_measurement_reflns_used    9277
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.324
_cell_measurement_theta_min      2.2295
_cell_volume                     19786(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1205
_diffrn_reflns_av_sigmaI/netI    0.1764
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            100286
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.76
_exptl_absorpt_coefficient_mu    8.537
_exptl_absorpt_correction_T_max  0.2801
_exptl_absorpt_correction_T_min  0.1839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.752
_exptl_crystal_description       block
_exptl_crystal_F_000             15502
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         4.765
_refine_diff_density_min         -2.233
_refine_diff_density_rms         0.438
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2221
_refine_ls_number_reflns         35340
_refine_ls_number_restraints     625
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1341
_refine_ls_R_factor_gt           0.0818
_refine_ls_shift/su_max          0.187
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0758P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1882
_refine_ls_wR_factor_ref         0.2074
_reflns_number_gt                19423
_reflns_number_total             35340
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja209752z_si_003.cif
_cod_data_source_block           complex-2
_cod_original_cell_volume        19785(6)
_cod_database_code               4117504
_platon_complex-2_details
;
SQUEEZE removed 7 disordered ethanol molecules,  and 
70 disordered water molecules per formula unit. This value is 
calculated based upon elemental analysis data.
;