Thiophene-based Tripodal Anchor Units for Hole Transport in Single-Molecule Junctions with Gold Electrodes.
Ie, Yutaka; Tanaka, Kazunari; Tashiro, Aya; Lee, See Kei; Testai, Henrique Rosa; Yamada, Ryo; Tada, Hirokazu; Aso, Yoshio; The journal of physical chemistry letters 6 (2015) 3754–3759; doi:10.1021/acs.jpclett.5b01662

data_8000214
_publ_section_title
;
 Thiophene-based Tripodal Anchor Units for Hole Transport in
 Single-Molecule Junctions with Gold Electrodes.
;
_journal_issue                   18
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              3754
_journal_page_last               3759
_journal_paper_doi               10.1021/acs.jpclett.5b01662
_journal_volume                  6
_journal_year                    2015
_chemical_formula_sum            'C68 H46 S6'
_chemical_formula_weight         1055.41
_space_group_IT_number           14
_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                 97.826(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.1274(3)
_cell_length_b                   7.48790(10)
_cell_length_c                   24.8944(18)
_cell_measurement_temperature    103(2)
_cell_volume                     2608.9(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            49770
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    2.757
_exptl_absorpt_correction_T_max  0.9469
_exptl_absorpt_correction_T_min  0.8745
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         4757
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0714
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1320P)^2^+2.5482P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2080
_refine_ls_wR_factor_ref         0.2204
_reflns_number_gt                3764
_reflns_number_total             4757
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jz5b01662_si_003.cif
_cod_data_source_block           cif
_cod_depositor_comments
;Adding full bibliography for 8000214.cif.

 Adding full bibliography for 8000214.cif.
;
_cod_database_code               8000214