Comparative electrochemical and impedance studies of self-assembled rigid-rod molecular wires and alkanethiols on gold substrates.
Aguiar, Francisco A.; Campos, Rui; Wang, Changsheng; Jitchati, Rukkiat; Batsanov, Andrei S.; Bryce, Martin R.; Kataky, Ritu; Physical chemistry chemical physics : PCCP 12 (2010) 14804–14811; doi:10.1039/c005402j

data_7212737
_publ_section_title
;
 Comparative electrochemical and impedance studies of self-assembled
 rigid-rod molecular wires and alkanethiols on gold substrates.
;
_journal_issue                   44
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              14804
_journal_page_last               14811
_journal_paper_doi               10.1039/c005402j
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C43 H45 N O2 S'
_chemical_formula_sum            'C43 H45 N O2 S'
_chemical_formula_weight         639.86
_chemical_melting_point          389.7(3)
_chemical_name_common
;
1-(4-Biphenylethynyl)-4-(4-(2-cyanoethylsulfanyl)
phenyl)ethynyl-2,5-dihexyloxybenzene
;
_chemical_name_systematic
;
1-(4-Biphenylethynyl)-4-[4-(2-cyanoethylsulfanyl)
phenyl]ethynyl-2,5-dihexyloxybenzene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.21(1)
_cell_angle_beta                 102.50(1)
_cell_angle_gamma                94.14(1)
_cell_formula_units_Z            2
_cell_length_a                   11.5674(13)
_cell_length_b                   11.8696(13)
_cell_length_c                   13.9863(16)
_cell_measurement_reflns_used    5811
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.98
_cell_measurement_theta_min      2.72
_cell_volume                     1782.2(4)
_computing_cell_refinement       'SAINT version 6.28A (Bruker, 2002)'
_computing_data_collection       'SMART version 5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT version 6.28A (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL version 6.12 (Bruker, 2001)'
_computing_publication_material  'SHELXTL version 6.12 (Bruker, 2001)'
_computing_structure_refinement  'SHELXTL version 6.12 (Bruker, 2001)'
_computing_structure_solution    'SHELXTL version 6.12 (Bruker, 2001)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'ProteumM APEX CCD area detector'
_diffrn_measurement_method       '\W scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source
'60W microfocus Bede Microsource with glass polycapillary optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25344
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.62
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            amber
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       oblong
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         8163
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0755P)^2^+0.2512P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1221
_reflns_number_gt                6847
_reflns_number_total             8163
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c005402j.txt
_cod_data_source_block           H
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1782.2(3)
_cod_database_code               7212737