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_1550422
_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, C14 H12 N2 O2, 3(C2 H2 Cl4)'
_chemical_formula_sum            'C66 H52 Cl12 N8 O6'
_chemical_formula_weight         1478.56
_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             2015-01-29T16:22:08-00:00
_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                76.113(3)
_cell_angle_beta                 81.646(3)
_cell_angle_gamma                68.890(4)
_cell_formula_units_Z            1
_cell_length_a                   10.6274(4)
_cell_length_b                   12.6722(6)
_cell_length_c                   13.0666(4)
_cell_measurement_reflns_used    5336
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.1965
_cell_measurement_theta_min      3.4917
_cell_measurement_wavelength     1.54184
_cell_volume                     1590.27(12)
_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  -48.00   48.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       40.5756    0.0000 -150.0000 96

  2 omega   15.00   88.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       40.5756 -125.0000  -60.0000 73

  3 omega   15.00  116.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       40.5756   38.0000   30.0000 101

  4 omega   29.00   89.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       40.5756 -125.0000  120.0000 60

  5 omega    2.00   56.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       40.5756 -125.0000 -150.0000 54

  6 omega  104.00  146.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.9859   30.0000  150.0000 42

  7 omega   45.00   75.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.9859  -94.0000   60.0000 30

  8 omega   34.00   76.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.9859  -45.0000  -60.0000 42

  9 omega   26.00  107.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.9859  -94.0000  -30.0000 81

 10 omega   36.00   64.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.9859  -45.0000  120.0000 28

 11 omega   42.00   68.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.9859  -30.0000 -180.0000 26

 12 omega   81.00  153.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.9859   45.0000 -150.0000 72

 13 omega   33.00   61.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.9859  -30.0000  -30.0000 28

 14 omega   36.00  139.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.9859  -77.0000  120.0000 103

 15 omega   90.00  122.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.9859  125.0000  120.0000 32

 16 omega   31.00   69.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.9859  -30.0000   30.0000 38

 17 omega   32.00   69.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.9859  -30.0000 -150.0000 37

 18 omega   35.00   65.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.9859  -30.0000 -120.0000 30

 19 omega   31.00   64.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.9859  -30.0000    0.0000 33

 20 omega   50.00   89.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.9859  -94.0000  -90.0000 39

 21 omega   65.00  118.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.9859 -125.0000  120.0000 53

 22 omega   31.00   61.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.9859  -30.0000   60.0000 30

 23 omega   43.00   70.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.9859  -45.0000  -30.0000 27

 24 omega   91.00  118.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.9859 -125.0000  -60.0000 27

;
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.1513351
_diffrn_orient_matrix_UB_12      0.0457419
_diffrn_orient_matrix_UB_13      -0.0204815
_diffrn_orient_matrix_UB_21      0.0014716
_diffrn_orient_matrix_UB_22      0.1247544
_diffrn_orient_matrix_UB_23      -0.0260751
_diffrn_orient_matrix_UB_31      0.0366567
_diffrn_orient_matrix_UB_32      -0.0076519
_diffrn_orient_matrix_UB_33      -0.1171044
_diffrn_radiation_monochromator  'Multilayer optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Nova (Cu) X-ray micro-source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9972
_diffrn_reflns_theta_full        66.99
_diffrn_reflns_theta_max         66.99
_diffrn_reflns_theta_min         3.49
_diffrn_source_current           0.8
_diffrn_source_power             0.04
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    5.286
_exptl_absorpt_correction_T_max  0.505
_exptl_absorpt_correction_T_min  0.293
_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            colourless
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.3133
_exptl_crystal_size_mid          0.2342
_exptl_crystal_size_min          0.1718
_refine_diff_density_max         1.768
_refine_diff_density_min         -1.69
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         5658
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0629
_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^)+(0.0614P)^2^+4.2097P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1521
_refine_ls_wR_factor_ref         0.1581
_reflns_number_gt                4953
_reflns_number_total             5658
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c8sc04845b2.cif
_cod_data_source_block           a2014029_cgm80naranja
_cod_original_cell_volume        1590.27(11)
_cod_database_code               1550422