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_1550423
_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_absolute_configuration unk
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C60 H46 N8 O7'
_chemical_formula_sum            'C60 H46 N8 O7'
_chemical_formula_weight         991.05
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-06-18T22:39:11-00:00
_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                84.797(7)
_cell_angle_beta                 86.884(9)
_cell_angle_gamma                73.337(7)
_cell_formula_units_Z            1
_cell_length_a                   9.1177(10)
_cell_length_b                   10.6349(6)
_cell_length_c                   13.6347(15)
_cell_measurement_reflns_used    2109
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      73.857
_cell_measurement_theta_min      4.313
_cell_measurement_wavelength     1.54184
_cell_volume                     1260.8(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXD (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2012
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details
;
  1 omega  -29.00   64.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2006  -37.0000  -30.0000 93

  2 omega  -31.00   65.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2006  -37.0000 -150.0000 96

  3 omega   15.00  109.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2006   37.0000  150.0000 94

  4 omega -108.00  -35.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000   61.0000  -60.0000 73

  5 omega  -59.00  -32.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000   45.0000   30.0000 27

  6 omega -144.00  -94.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  178.0000  -60.0000 50

  7 omega   48.00  116.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000  -30.0000 68

  8 omega   91.00  139.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000 -120.0000 48

  9 omega   42.00   69.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  120.0000 27

 10 omega   34.00  107.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -94.0000    0.0000 73

 11 omega   37.00   69.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000 -150.0000 32

 12 omega   43.00   70.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -94.0000   90.0000 27

 13 omega   72.00  140.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000  150.0000 68

 14 omega   37.00   68.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  -90.0000 31

 15 omega   52.00  143.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -61.0000   60.0000 91

 16 omega   35.00   69.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000    0.0000 34

 17 omega   36.00   64.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  150.0000 28

 18 omega   36.00   68.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000 -120.0000 32

 19 omega   41.00   77.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  -30.0000 36

 20 omega   51.00  109.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -94.0000   60.0000 58

 21 omega   88.00  156.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000  150.0000 68

 22 omega   79.00  114.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -108.0000  153.0000 35

 23 omega   93.00  146.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000   30.0000 53

 24 omega   63.00  135.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   15.0000  150.0000 72
;
_diffrn_measurement_device       'four-circle\k-geometry diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0785019
_diffrn_orient_matrix_UB_12      -0.019317
_diffrn_orient_matrix_UB_13      -0.1026766
_diffrn_orient_matrix_UB_21      -0.1485141
_diffrn_orient_matrix_UB_22      -0.0136064
_diffrn_orient_matrix_UB_23      -0.0408261
_diffrn_orient_matrix_UB_31      -0.0539894
_diffrn_orient_matrix_UB_32      0.1498257
_diffrn_orient_matrix_UB_33      -0.0259675
_diffrn_radiation_monochromator  'Multilayer optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4899
_diffrn_reflns_point_group_measured_fraction_max 0.54
_diffrn_reflns_theta_full        67.492
_diffrn_reflns_theta_max         67.492
_diffrn_reflns_theta_min         3.256
_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    0.710
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.73787
_exptl_absorpt_correction_type   multi-scan
_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)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             518
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.098
_refine_diff_density_max         1.173
_refine_diff_density_min         -0.57
_refine_diff_density_rms         0.141
_refine_ls_abs_structure_details
;
 Flack x determined using 191 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.7(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.378
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     654
_refine_ls_number_reflns         4899
_refine_ls_number_restraints     295
_refine_ls_restrained_S_all      1.402
_refine_ls_R_factor_all          0.1785
_refine_ls_R_factor_gt           0.1382
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3522
_refine_ls_wR_factor_ref         0.3942
_reflns_number_gt                2894
_reflns_number_total             4899
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc04845b2.cif
_cod_data_source_block           a20160220_tft8a1a
_cod_original_cell_volume        1260.806(2)
_cod_database_code               1550423