Single-Molecule-Magnet Behavior in a [2 ×2] Grid Dy(III)4 Cluster and a Dysprosium-Doped Y(III)4 Cluster.
Guo, Peng-Hu; Liu, Jiang; Wu, Zi-Hao; Yan, Hua; Chen, Yan-Cong; Jia, Jian-Hua; Tong, Ming-Liang; Inorganic chemistry 54 (2015) 8087–8092; doi:10.1021/acs.inorgchem.5b01322

data_4346346
_publ_section_title
;
 Single-Molecule-Magnet Behavior in a [2 \\times 2] Grid Dy(III)4 Cluster
 and a Dysprosium-Doped Y(III)4 Cluster.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8087
_journal_page_last               8092
_journal_paper_doi               10.1021/acs.inorgchem.5b01322
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C52 H40 Dy0.24 N24 O18 Y3.76'
_chemical_formula_weight         1662.38
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_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                 92.091(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.1909(5)
_cell_length_b                   16.8969(8)
_cell_length_c                   15.4868(6)
_cell_measurement_reflns_used    17331
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.470
_cell_measurement_theta_min      3.065
_cell_volume                     3188.0(2)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       '\w scans'
_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  0.0581
_diffrn_reflns_av_sigmaI/netI    0.0596
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24107
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    3.756
_exptl_absorpt_correction_T_max  0.6763
_exptl_absorpt_correction_T_min  0.4921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1653
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.922
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         7198
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0394
_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^)+(0.0456P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0949
_reflns_number_gt                5072
_reflns_number_total             7198
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01322_si_003.cif
_cod_data_source_block           dyy
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4346346