Tracking molecular resonance forms of donor-acceptor push-pull molecules by single-molecule conductance experiments
Henriette Lissau; Riccardo Frisenda; Stine T. Olsen; Martyn Jevric; Christian R. Parker; Anders Kadziola; Thorsten Hansen; Herre S. J. van der Zant; Mogens Brondsted Nielsen; Kurt V. Mikkelsen; Nature Communications 6 (2015) 10233–; doi:10.1038/ncomms10233

data_1548252
_publ_section_title
;
 Tracking molecular resonance forms of donor-acceptor push-pull molecules
 by single-molecule conductance experiments
;
_journal_name_full               'Nature Communications'
_journal_page_first              10233
_journal_paper_doi               10.1038/ncomms10233
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C25 H28 O5 S2 Si2'
_chemical_formula_sum            'C25 H28 O5 S2 Si2'
_chemical_formula_weight         528.77
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 93.585(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.4348(12)
_cell_length_b                   7.2594(6)
_cell_length_c                   24.961(2)
_cell_measurement_reflns_used    30509
_cell_measurement_temperature    122(2)
_cell_measurement_theta_max      26.74
_cell_measurement_theta_min      2.64
_cell_volume                     2791.3(4)
_computing_cell_refinement       'APEX2 v.2013.6-2, Bruker/Nonius'
_computing_data_collection       'APEX2 v.2013.6-2, Bruker/Nonius'
_computing_data_reduction        'APEX2 v.2013.6-2, Bruker/Nonius'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      122(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Venture'
_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  0.0507
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            30509
_diffrn_reflns_theta_full        26.74
_diffrn_reflns_theta_max         26.74
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    0.308
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1112
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         5890
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0292P)^2^+5.3818P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1189
_reflns_number_gt                4840
_reflns_number_total             5890
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ncomms10233-s2.cif
_cod_data_source_block           mo_d8v545_0m
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1548252