A Stable Pentagonal Bipyramidal Dy(III) Single-Ion Magnet with a Record Magnetization Reversal Barrier over 1000 K.
Liu, Jiang; Chen, Yan-Cong; Liu, Jun-Liang; Vieru, Veacheslav; Ungur, Liviu; Jia, Jian-Hua; Chibotaru, Liviu F.; Lan, Yanhua; Wernsdorfer, Wolfgang; Gao, Song; Chen, Xiao-Ming; Tong, Ming-Liang; Journal of the American Chemical Society 138 (2016) 5441–5450; doi:10.1021/jacs.6b02638

data_4130354
_publ_section_title
;
 A Stable Pentagonal Bipyramidal Dy(III) Single-Ion Magnet with a Record
 Magnetization Reversal Barrier over 1000 K.
;
_journal_issue                   16
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5441
_journal_page_last               5450
_journal_paper_doi               10.1021/jacs.6b02638
_journal_volume                  138
_journal_year                    2016
_chemical_absolute_configuration R
_chemical_formula_sum            'C28 H28 Br N4 O2 Y'
_chemical_formula_weight         621.36
_space_group_IT_number           20
_space_group_name_Hall           'C 2c 2'
_space_group_name_H-M_alt        'C 2 2 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'C 2 2 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6882(4)
_cell_length_b                   17.3517(9)
_cell_length_c                   17.0584(8)
_cell_measurement_reflns_used    1904
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      60.7160
_cell_measurement_theta_min      2.5710
_cell_volume                     2571.6(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2879
_diffrn_reflns_theta_full        60.90
_diffrn_reflns_theta_max         60.90
_diffrn_reflns_theta_min         5.19
_exptl_absorpt_coefficient_mu    5.278
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90669
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.813
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         1749
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0362P)^2^+5.2160P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0802
_reflns_number_gt                1664
_reflns_number_total             1749
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja6b02638_si_005.cif
_cod_data_source_block           a
_cod_original_sg_symbol_H-M      C222(1)
_cod_database_code               4130354