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_4325767
_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         'C70 H92 N4 O22 Sm4'
_chemical_formula_sum            'C70 H92 N4 O22 Sm4'
_chemical_formula_weight         1942.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 99.4480(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.1629(17)
_cell_length_b                   15.3001(11)
_cell_length_c                   20.3369(11)
_cell_measurement_temperature    293(2)
_cell_volume                     8337.3(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0616
_diffrn_reflns_av_sigmaI/netI    0.0801
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            25661
_diffrn_reflns_theta_full        27.22
_diffrn_reflns_theta_max         27.22
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    2.843
_exptl_absorpt_correction_T_max  0.6286
_exptl_absorpt_correction_T_min  0.5367
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_F_000             3824
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.588
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         9232
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1140
_refine_ls_R_factor_gt           0.0646
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1449P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2069
_refine_ls_wR_factor_ref         0.2441
_reflns_number_gt                5436
_reflns_number_total             9232
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200566y_si_002_1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4325767