Planar Tetranuclear Dy(III) Single-Molecule Magnet and Its Sm(III), Gd(III), and Tb(III) Analogues Encapsulated by Salen-Type and β-Diketonate Ligands
Peng-Fei Yan; Po-Heng Lin; Fatemah Habib; Tomoko Aharen; Muralee Murugesu; Zhao-Peng Deng; Guang-Ming Li; Wen-Bin Sun; Inorganic Chemistry 50 (2011) 7059–7065; doi:10.1021/ic200566y

data_4325769
_publ_section_title
;
 Planar Tetranuclear Dy(III) Single-Molecule Magnet and Its Sm(III),
 Gd(III), and Tb(III) Analogues Encapsulated by Salen-Type and
 \b-Diketonate Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7059
_journal_page_last               7065
_journal_paper_doi               10.1021/ic200566y
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C114 H138 N10 O22 Tb4'
_chemical_formula_sum            'C114 H138 N10 O22 Tb4'
_chemical_formula_weight         2636.02
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_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                80.304(2)
_cell_angle_beta                 71.039(2)
_cell_angle_gamma                74.676(2)
_cell_formula_units_Z            1
_cell_length_a                   13.5830(18)
_cell_length_b                   14.1528(19)
_cell_length_c                   16.344(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2854.0(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_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  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0777
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24078
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    2.520
_exptl_absorpt_correction_T_max  0.7037
_exptl_absorpt_correction_T_min  0.5389
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.571
_refine_diff_density_min         -1.067
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         13549
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0591P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1268
_reflns_number_gt                9129
_reflns_number_total             13549
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200566y_si_002_3.cif
_cod_data_source_block           3
_cod_original_cell_volume        2854.0(7)
_cod_original_sg_symbol_Hall     '-p 1'
_cod_database_code               4325769