Direct Observation of Lanthanide(III)-Phthalocyanine Molecules on Au(111) by Using Scanning Tunneling Microscopy and Scanning Tunneling Spectroscopy and Thin-Film Field-Effect Transistor Properties of Tb(III)- and Dy(III)-Phthalocyanine Molecules
Keiichi Katoh; Yusuke Yoshida; Masahiro Yamashita; Hitoshi Miyasaka; Brian K. Breedlove; Takashi Kajiwara; Shinya Takaishi; Naoto Ishikawa; Hironari Isshiki; Yan Feng Zhang; Tadahiro Komeda; Masakazu Yamagishi; Jun Takeya; Journal of the American Chemical Society 131 (2009) 9967–9976; doi:10.1021/ja902349t

data_4104713
_publ_section_title
;
 Direct Observation of Lanthanide(III)-Phthalocyanine Molecules on Au(111)
 by Using Scanning Tunneling Microscopy and Scanning Tunneling
 Spectroscopy and Thin-Film Field-Effect Transistor Properties of Tb(III)-
 and Dy(III)-Phthalocyanine Molecules
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9967
_journal_page_last               9976
_journal_paper_doi               10.1021/ja902349t
_journal_volume                  131
_journal_year                    2009
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C64 H32 Dy N16 '
_chemical_formula_sum            'C64 H32 Dy N16'
_chemical_formula_weight         1187.56
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   8.8121(2)
_cell_length_b                   10.6081(3)
_cell_length_c                   50.7087(15)
_cell_measurement_reflns_used    7701
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     4740.2(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       65
_diffrn_reflns_limit_l_min       -65
_diffrn_reflns_number            46079
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    1.645
_exptl_absorpt_correction_T_max  0.720
_exptl_absorpt_correction_T_min  0.659
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_description       needle
_exptl_crystal_F_000             2376.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.91
_refine_diff_density_min         -1.56
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  4677 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.013(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     731
_refine_ls_number_reflns         10739
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.0020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0383P)^2^+6.9046P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1082
_reflns_number_gt                10056
_reflns_number_total             10739
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja902349t_si_003.cif
_cod_data_source_block           '__DyPc2'
_cod_original_formula_sum        'C64 H32 Dy N16 '
_cod_database_code               4104713