Syntheses, Structures, and Magnetic and Luminescence Properties of a New DyIII-Based Single-Ion Magnet
Ya-Li Wang; Yue Ma; Xi Yang; Jinkui Tang; Peng Cheng; Qing-Lun Wang; Li-Cun Li; Dai-Zheng Liao; Inorganic Chemistry 52 (2013) 7380–7386; doi:10.1021/ic400006n

data_4335318
_publ_section_title
;
 Syntheses, Structures, and Magnetic and Luminescence Properties of a New
 DyIII-Based Single-Ion Magnet
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7380
_journal_page_last               7386
_journal_paper_doi               10.1021/ic400006n
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C25 H11 F18 N2 O6 Tb'
_chemical_formula_weight         936.29
_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                78.93(3)
_cell_angle_beta                 77.25(3)
_cell_angle_gamma                72.95(3)
_cell_formula_units_Z            4
_cell_length_a                   11.793(2)
_cell_length_b                   15.860(3)
_cell_length_c                   17.825(4)
_cell_measurement_reflns_used    9676
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      1.67
_cell_volume                     3079.7(12)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      113(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker P4'
_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  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22457
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.36
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.449
_exptl_absorpt_correction_T_max  0.710
_exptl_absorpt_correction_T_min  0.631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            Pale-yellow
_exptl_crystal_density_diffrn    2.019
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.576
_refine_diff_density_min         -2.062
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1077
_refine_ls_number_reflns         10737
_refine_ls_number_restraints     484
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0933P)^2^+3.6790P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1398
_reflns_number_gt                8962
_reflns_number_total             10737
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400006n_si_002_2.cif
_cod_data_source_block           r100421b
_cod_database_code               4335318