Polyoxometalate-Supported 3d-4f Heterometallic Single-Molecule Magnets
Xiaojia Feng; Wenzhe Zhou; Yangguang Li; Hongshan Ke; Jinkui Tang; Rodolphe Clérac; Yonghui Wang; Zhongmin Su; Enbo Wang; Inorganic Chemistry 51 (2012) 2722–2724; doi:10.1021/ic202418y

data_4328522
_publ_section_title
;
 Polyoxometalate-Supported 3d-4f Heterometallic Single-Molecule Magnets
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2722
_journal_page_last               2724
_journal_paper_doi               10.1021/ic202418y
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C38 H74 Cl Cu2 I Mo6 N4 O49 Tb2'
_chemical_formula_weight         2553.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.78(3)
_cell_angle_beta                 74.36(3)
_cell_angle_gamma                79.65(3)
_cell_formula_units_Z            1
_cell_length_a                   9.7486(19)
_cell_length_b                   13.569(3)
_cell_length_c                   15.096(3)
_cell_measurement_temperature    150(2)
_cell_volume                     1834.6(7)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 0.01
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotation anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_sigmaI/netI    0.0884
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14210
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.11
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.018
_exptl_absorpt_correction_T_max  0.5004
_exptl_absorpt_correction_T_min  0.4455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8 March, 1995'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.312
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.177
_refine_diff_density_min         -1.759
_refine_diff_density_rms         0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         6279
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0644
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0781P)^2^+21.0578P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1571
_refine_ls_wR_factor_ref         0.1767
_reflns_number_gt                4437
_reflns_number_total             6279
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202418y_si_002.cif
_cod_data_source_block           4
_cod_database_code               4328522