The First {Dy4} Single-Molecule Magnet with a Toroidal Magnetic Moment in the Ground State
Peng-Hu Guo; Jun-Liang Liu; Ze-Min Zhang; Liviu Ungur; Liviu F. Chibotaru; Ji-Dong Leng; Fu-Sheng Guo; Ming-Liang Tong; Inorganic Chemistry 51 (2012) 1233–1235; doi:10.1021/ic202650f

data_4328287
_publ_contact_author
;
      Professor Ming-Liang Tong
      School of Chemistry and Chemical Engineering
      Sun Yat-Sen University 
      Guangzhou 510275
      PR China
;
_publ_contact_author_email       tongml@mail.sysu.edu.cn
_publ_contact_author_fax         81-20-8411-2245
_publ_contact_author_phone       86-20-8411-0966
_publ_section_title
;
 The First {Dy4} Single-Molecule Magnet with a Toroidal Magnetic Moment in
 the Ground State
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1233
_journal_page_last               1235
_journal_paper_doi               10.1021/ic202650f
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C52 H48 Dy4 N24 O18'
_chemical_formula_weight         1947.14
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 104.032(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.7886(7)
_cell_length_b                   10.9248(6)
_cell_length_c                   23.7340(12)
_cell_measurement_temperature    293(2)
_cell_volume                     3217.0(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 0.970
_diffrn_measured_fraction_theta_max 0.970
_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  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            20920
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    4.680
_exptl_absorpt_correction_T_max  0.6036
_exptl_absorpt_correction_T_min  0.4700
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    2.010
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.515
_refine_diff_density_min         -1.009
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         6139
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0388
_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^)+(0.0346P)^2^+7.5046P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0884
_reflns_number_gt                5170
_reflns_number_total             6139
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202650f_si_001.cif
_cod_data_source_block           complex1
_cod_database_code               4328287