Symmetry-Supported Magnetic Blocking at 20 K in Pentagonal Bipyramidal Dy(III) Single-Ion Magnets.
Chen, Yan-Cong; Liu, Jun-Liang; Ungur, Liviu; Liu, Jiang; Li, Quan-Wen; Wang, Long-Fei; Ni, Zhao-Ping; Chibotaru, Liviu F.; Chen, Xiao-Ming; Tong, Ming-Liang; Journal of the American Chemical Society 138 (2016) 2829–2837; doi:10.1021/jacs.5b13584

data_4124920
_publ_section_title
;
 Symmetry-Supported Magnetic Blocking at 20 K in Pentagonal Bipyramidal
 Dy(III) Single-Ion Magnets.
;
_journal_issue                   8
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2829
_journal_page_last               2837
_journal_paper_doi               10.1021/jacs.5b13584
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C72 H142 Br3 Dy0.05 O9 P4 Y0.95'
_chemical_formula_weight         1608.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 102.448(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   40.347(3)
_cell_length_b                   14.3228(11)
_cell_length_c                   33.253(2)
_cell_measurement_reflns_used    33437
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      54.86
_cell_measurement_theta_min      6.02
_cell_volume                     18765(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      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDE IP'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotation target'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1048
_diffrn_reflns_av_sigmaI/netI    0.1144
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            62011
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    2.019
_exptl_absorpt_correction_T_max  0.8190
_exptl_absorpt_correction_T_min  0.5326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6811
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.856
_refine_diff_density_min         -0.864
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     802
_refine_ls_number_reflns         18323
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.1187
_refine_ls_R_factor_gt           0.0596
_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^)+(0.0581P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1457
_reflns_number_gt                10056
_reflns_number_total             18323
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b13584_si_005.cif
_cod_data_source_block           DyYBr
_cod_depositor_comments
'Adding full bibliography for 4124920--4124923.cif.'
_cod_original_cell_volume        18764(2)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4124920
_platon_squeeze_void_probe_radius 1.20