Single-molecule magnet [Tb(hfac)3(2pyNO)] (2pyNO = t-butyl 2-pyridyl nitroxide) with a relatively high barrier of magnetization reversal.
Murakami, Rina; Ishida, Takayuki; Yoshii, Shunsuke; Nojiri, Hiroyuki; Dalton transactions (Cambridge, England : 2003) 42 (2013) 13968–13973; doi:10.1039/c3dt51784e

data_7023685
_publ_section_title
;
 Single-molecule magnet [Tb(hfac)3(2pyNO)] (2pyNO = t-butyl 2-pyridyl
 nitroxide) with a relatively high barrier of magnetization reversal.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13968
_journal_page_last               13973
_journal_paper_doi               10.1039/c3dt51784e
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C24 H16 F18 N2 O7 Tb'
_chemical_formula_sum            'C24 H16 F18 N2 O7 Tb'
_chemical_formula_weight         945.32
_chemical_melting_point          376
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                73.068(11)
_cell_angle_beta                 87.907(12)
_cell_angle_gamma                88.390(12)
_cell_formula_units_Z            4
_cell_length_a                   9.491(3)
_cell_length_b                   15.518(5)
_cell_length_c                   22.240(5)
_cell_measurement_reflns_used    28942
_cell_measurement_temperature    100.
_cell_measurement_theta_max      27.79
_cell_measurement_theta_min      3.00
_cell_volume                     3130.9(16)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      100.
_diffrn_detector_area_resol_mean 29.412
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1120
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            43935
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.411
_exptl_absorpt_correction_T_max  0.617
_exptl_absorpt_correction_T_min  0.430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.005
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1868.00
_exptl_crystal_size_max          0.115
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.014
_refine_diff_density_max         3.330
_refine_diff_density_min         -4.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     969
_refine_ls_number_reflns         14149
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.6000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0962
_reflns_number_gt                6808
_reflns_number_total             14149
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c3dt51784e.txt
_cod_data_source_block           '[Tb(hfac)3(2pyNO)]'
_cod_original_cell_volume        3131.0(14)
_cod_database_code               7023685