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_4325768
_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         'C78 H96 Gd4 N8 O18'
_chemical_formula_sum            'C78 H96 Gd4 N8 O18'
_chemical_formula_weight         2062.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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                106.3820(10)
_cell_angle_beta                 110.8000(10)
_cell_angle_gamma                103.2960(10)
_cell_formula_units_Z            1
_cell_length_a                   11.8151(8)
_cell_length_b                   14.4643(10)
_cell_length_c                   14.7798(10)
_cell_measurement_temperature    293(2)
_cell_volume                     2106.3(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_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  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0772
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19131
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    3.176
_exptl_absorpt_correction_T_max  0.5987
_exptl_absorpt_correction_T_min  0.4700
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.119
_refine_diff_density_min         -1.074
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         9906
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0426
_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^)+(0.0412P)^2^+0.3842P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0956
_reflns_number_gt                6115
_reflns_number_total             9906
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200566y_si_002_2.cif
_cod_data_source_block           2
_cod_original_cell_volume        2106.3(2)
_cod_original_sg_symbol_Hall     '-p 1'
_cod_database_code               4325768