Hexanuclear Dysprosium(III) Compound Incorporating Vertex- and Edge-Sharing Dy3 Triangles Exhibiting Single-Molecule-Magnet Behavior
Haiquan Tian; Yun-Nan Guo; Lang Zhao; Jinkui Tang; Zhiliang Liu; Inorganic Chemistry 50 (2011) 8688–8690; doi:10.1021/ic201121p

data_4326242
_publ_section_title
;
 Hexanuclear Dysprosium(III) Compound Incorporating Vertex- and
 Edge-Sharing Dy3 Triangles Exhibiting Single-Molecule-Magnet Behavior
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8688
_journal_page_last               8690
_journal_paper_doi               10.1021/ic201121p
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C157 H148 Dy12 N48 O53'
_chemical_formula_weight         5505.23
_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                68.2260(10)
_cell_angle_beta                 63.3280(10)
_cell_angle_gamma                81.2220(10)
_cell_formula_units_Z            2
_cell_length_a                   23.0307(12)
_cell_length_b                   24.2955(13)
_cell_length_c                   24.9328(13)
_cell_measurement_temperature    191(2)
_cell_volume                     11575.4(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      191(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0500
_diffrn_reflns_av_sigmaI/netI    0.1303
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            64039
_diffrn_reflns_theta_full        26.06
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         0.90
_exptl_absorpt_coefficient_mu    3.894
_exptl_absorpt_correction_T_max  0.5408
_exptl_absorpt_correction_T_min  0.4086
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_F_000             5284
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.739
_refine_diff_density_min         -1.673
_refine_diff_density_rms         0.351
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2435
_refine_ls_number_reflns         44902
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1421
_refine_ls_R_factor_gt           0.0691
_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^)+(0.1342P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2009
_refine_ls_wR_factor_ref         0.2515
_reflns_number_gt                24735
_reflns_number_total             44902
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201121p_si_002.cif
_cod_data_source_block           thq121702_0m
_cod_database_code               4326242