Comparison of Molecular Conductance between Planer and Twisted 4-Phenylpyridine by using Two-dimensional Phase Separation of Tetraphenylporphyrin Templates at Liquid-HOPG Interface
Takeshi Sakano; Kenji Higashiguchi; Kenji Matsuda; Chem.Commun. 47 (2011) 8427–; doi:10.1039/c1cc12041g

data_7106671
_publ_section_title
;
 Comparison of Molecular Conductance between Planer and Twisted
 4-Phenylpyridine by using Two-dimensional Phase Separation of
 Tetraphenylporphyrin Templates at Liquid-HOPG Interface
;
_journal_name_full               Chem.Commun.
_journal_page_first              8427
_journal_paper_doi               10.1039/c1cc12041g
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety
;
C59 H47 Cl N5 O Rh
;
_chemical_formula_sum            'C59 H47 Cl N5 O Rh'
_chemical_formula_weight         980.38
_chemical_name_common            C0-Rh-2
_chemical_name_systematic
;
4-(2,6-dimethylphenyl)-3-methylpyridine-coordinated 
rhodium 5,10,15,20-tetraphenylporphyrin chloride
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 111.2830(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.7891(12)
_cell_length_b                   13.8346(10)
_cell_length_c                   20.6811(19)
_cell_measurement_temperature    193(2)
_cell_volume                     4742.6(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.810
_diffrn_measured_fraction_theta_max 0.810
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            8803
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.464
_exptl_absorpt_correction_T_max  0.9507
_exptl_absorpt_correction_T_min  0.8158
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   XPREP;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.057
_refine_diff_density_min         -1.120
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.52(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         7644
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0888P)^2^+3.3465P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1343
_reflns_number_gt                6333
_reflns_number_total             7644
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc12041g.txt
_cod_data_source_block           C0-Rh-2
_cod_original_sg_symbol_H-M      Cc
_cod_original_formula_sum
;
C59 H47 Cl N5 O Rh
;
_cod_database_code               7106671