Charge Transport Modulation in Pseudorotaxane 1D Stacks of Acene and Azaacene Derivatives
Gozálvez, Cristian; Zafra, José L.; Saeki, Akinori; Melle-Franco, Manuel; Casado Cordón, Juan; Mateo-Alonso, Aurelio; Chemical Science  (2019) –; doi:10.1039/C8SC04845B

data_1550424
_publ_section_title
;
 Charge Transport Modulation in Pseudorotaxane 1D Stacks of Acene and
 Azaacene Derivatives
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C8SC04845B
_journal_year                    2019
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety
'C46 H34 N6 O4, C12 H8 N2, 2(C2 H2 Cl4), H4 O2'
_chemical_formula_sum            'C62 H50 Cl8 N8 O6'
_chemical_formula_weight         1286.7
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_date             2015-03-10T10:02:29-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2018-07-29 deposited with the CCDC.
2019-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                77.534(6)
_cell_angle_beta                 84.269(5)
_cell_angle_gamma                68.203(6)
_cell_formula_units_Z            1
_cell_length_a                   9.5459(6)
_cell_length_b                   10.8943(7)
_cell_length_c                   14.7040(10)
_cell_measurement_reflns_used    2471
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.92
_cell_measurement_theta_min      3.141
_cell_measurement_wavelength     1.54184
_cell_volume                     1386.03(17)
_computing_cell_refinement
'CrysAlis Pro (Oxford Diffraction Ltd., 2011)'
_computing_data_collection
'CrysAlis Pro (Oxford Diffraction Ltd., 2011)'
_computing_data_reduction
'CrysAlis Pro (Oxford Diffraction Ltd., 2011)'
_computing_molecular_graphics    'Diamond v.3.2f (Crystal Impact GbR, 2008)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'OLEX2 (Dolomanov et al, 2009)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2012
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega -121.00    2.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.5756  -19.0000  150.0000 123

  2 omega  -80.00  -32.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.5756  125.0000  150.0000 48

  3 omega  -53.00  -26.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.5756  125.0000 -150.0000 27

  4 omega  -81.00  -19.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.5756  125.0000  -60.0000 62

  5 omega   11.00  119.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       40.5756   77.0000   90.0000 108

  6 omega   42.00   77.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -45.0000   60.0000 35

  7 omega   33.00   63.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -30.0000  -30.0000 30

  8 omega   24.00  106.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -94.0000 -180.0000 82

  9 omega   33.00   80.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609 -125.0000 -120.0000 47

 10 omega   78.00  153.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609   30.0000   90.0000 75

 11 omega   19.00  158.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609    0.0000   60.0000 139

 12 omega   44.00  107.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -94.0000  -90.0000 63

 13 omega   42.00   91.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609 -125.0000 -180.0000 49

 14 omega   45.00   75.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -45.0000  -90.0000 30

 15 omega   36.00   74.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -45.0000 -120.0000 38

 16 omega   35.00   60.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -30.0000  -60.0000 25

 17 omega   35.00   67.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -45.0000 -180.0000 32

 18 omega   90.00  118.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609 -125.0000  120.0000 28

 19 omega   43.00   68.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -30.0000 -180.0000 25

 20 omega   30.00   55.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -30.0000 -150.0000 25

 21 omega   51.00  140.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -77.0000  -30.0000 89

;
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0479193
_diffrn_orient_matrix_UB_12      0.0737909
_diffrn_orient_matrix_UB_13      0.0827319
_diffrn_orient_matrix_UB_21      0.0088346
_diffrn_orient_matrix_UB_22      -0.1332419
_diffrn_orient_matrix_UB_23      0.0660034
_diffrn_orient_matrix_UB_31      0.1668836
_diffrn_orient_matrix_UB_32      -0.0299748
_diffrn_orient_matrix_UB_33      0.0178307
_diffrn_radiation_monochromator  'Multilayer optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Nova (Cu) X-ray micro-source'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0625
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8715
_diffrn_reflns_theta_full        67.5
_diffrn_reflns_theta_max         67.5
_diffrn_reflns_theta_min         3.08
_diffrn_source_current           0.8
_diffrn_source_power             0.04
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    4.238
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_correction_T_min  0.703
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
        (compiled Dec  3 2012,18:21:49)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             662
_exptl_crystal_size_max          0.1441
_exptl_crystal_size_mid          0.0734
_exptl_crystal_size_min          0.0379
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         4983
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0376P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.1049
_reflns_number_gt                3824
_reflns_number_total             4983
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c8sc04845b2.cif
_cod_data_source_block           a2014028_cgm80
_cod_original_cell_volume        1386.03(16)
_cod_database_code               1550424