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_1550421
_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         'C102 H96 N12 O10'
_chemical_formula_sum            'C50 H46 N6 O6'
_chemical_formula_weight         826.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2016-11-16T12:27:03-00:00
_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                90
_cell_angle_beta                 96.964(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.3930(4)
_cell_length_b                   12.1248(3)
_cell_length_c                   20.3969(5)
_cell_measurement_reflns_used    6146
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      76.152
_cell_measurement_theta_min      3.634
_cell_measurement_wavelength     1.54184
_cell_volume                     4024.22(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      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2012
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_details
;
  1 omega  -98.00  -51.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9506  125.0000    0.0000 47

  2 omega  -67.00   22.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9506   37.0000 -120.0000 89

  3 omega -111.00  -16.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9506  -37.0000   60.0000 95

  4 omega   75.00  106.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -94.0000 -150.0000 31

  5 omega   86.00  148.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000   60.0000 62

  6 omega   37.00  114.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000  -30.0000 77

  7 omega   35.00   69.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  -60.0000 34

  8 omega   47.00   76.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000 -180.0000 29

  9 omega   84.00  148.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000  150.0000 64

 10 omega   39.00   66.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  150.0000 27

 11 omega   35.00   69.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000   30.0000 34

 12 omega   48.00   94.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -94.0000    0.0000 46

 13 omega   46.00   77.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  -90.0000 31

 14 omega   38.00   92.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -94.0000   90.0000 54

 15 omega -114.00  -45.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9506  -57.0000  -30.0000 69

 16 omega  -89.00   -3.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9506  125.0000 -150.0000 86

 17 omega  -43.00  -17.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9506  -57.0000  -30.0000 26

 18 omega  -45.00  -10.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000   61.0000   60.0000 35

 19 omega  -50.00  -24.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000   45.0000 -150.0000 26

 20 omega   49.00   75.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000 -150.0000 26

 21 omega   38.00  103.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -94.0000  150.0000 65

 22 omega  125.00  154.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000 -150.0000 29

 23 omega   43.00   69.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000    0.0000 26

 24 omega   49.00   81.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000 -180.0000 32

 25 omega  100.00  127.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000 -180.0000 27

 26 omega   43.00   99.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -94.0000  120.0000 56

 27 omega   94.00  122.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000 -150.0000 28

 28 omega   79.00  105.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000   60.0000 26

 29 omega   40.00  116.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000   60.0000 76

 30 omega   40.00   74.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  120.0000 34

 31 omega   34.00  158.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -15.0000 -180.0000 124
;
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0934808
_diffrn_orient_matrix_UB_12      0.0071931
_diffrn_orient_matrix_UB_13      0.0017511
_diffrn_orient_matrix_UB_21      -0.013129
_diffrn_orient_matrix_UB_22      0.0100305
_diffrn_orient_matrix_UB_23      -0.075791
_diffrn_orient_matrix_UB_31      -0.0064084
_diffrn_orient_matrix_UB_32      -0.1266157
_diffrn_orient_matrix_UB_33      -0.005897
_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  0.0564
_diffrn_reflns_av_unetI/netI     0.0921
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            33170
_diffrn_reflns_point_group_measured_fraction_max 1
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70
_diffrn_reflns_theta_min         2.716
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_source_current           0.8
_diffrn_source_power             0.04
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.877
_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    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.2316
_exptl_crystal_size_mid          0.1637
_exptl_crystal_size_min          0.0774
_refine_diff_density_max         1.336
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         7626
_refine_ls_number_restraints     100
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0718
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1037P)^2^+3.3635P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1884
_refine_ls_wR_factor_ref         0.2125
_reflns_number_gt                5597
_reflns_number_total             7626
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc04845b2.cif
_cod_data_source_block           a20150480_mac1
_cod_original_cell_volume        4024.23(18)
_cod_database_code               1550421