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_4335319
_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 Ho N2 O6'
_chemical_formula_weight         942.29
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 106.06(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.297(4)
_cell_length_b                   18.783(4)
_cell_length_c                   16.013(3)
_cell_measurement_reflns_used    18811
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      17.89
_cell_measurement_theta_min      1.71
_cell_volume                     6156(2)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            40987
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.723
_exptl_absorpt_correction_T_max  0.721
_exptl_absorpt_correction_T_min  0.586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            Pale-yellow
_exptl_crystal_density_diffrn    2.033
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3615
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.125
_refine_diff_density_min         -2.278
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1105
_refine_ls_number_reflns         10838
_refine_ls_number_restraints     537
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0638P)^2^+13.2047P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1140
_reflns_number_gt                9511
_reflns_number_total             10838
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400006n_si_002_3.cif
_cod_data_source_block           r100421d
_cod_database_code               4335319