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_7106670
_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
;
C61 H49 Cl N5 O2 Rh
;
_chemical_formula_sum            'C61 H49 Cl N5 O2 Rh'
_chemical_formula_weight         1022.41
_chemical_name_common            C0-Rh-1
_chemical_name_systematic
;
4-Phenylpyridine-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                 105.2470(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.5590(8)
_cell_length_b                   15.5831(7)
_cell_length_c                   18.4654(8)
_cell_measurement_temperature    193(2)
_cell_volume                     4874.7(4)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0521
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13602
_diffrn_reflns_theta_full        27.15
_diffrn_reflns_theta_max         27.15
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.456
_exptl_absorpt_correction_T_max  0.9558
_exptl_absorpt_correction_T_min  0.7745
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   XPREP;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.38(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         9517
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.922
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.060
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0385P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0846
_reflns_number_gt                6990
_reflns_number_total             9517
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc12041g.txt
_cod_data_source_block           C0-Rh-1
_cod_original_sg_symbol_H-M      Cc
_cod_original_formula_sum
;
C61 H49 Cl N5 O2 Rh
;
_cod_database_code               7106670