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_1550427
_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
'2(C46 H34 N6 O4), 2(C14 H12 N2 O4), 6(C2 H2 Cl4), C2 H6 O '
_chemical_formula_sum            'C134 H110 Cl24 N16 O17'
_chemical_formula_weight         3067.18
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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   mixed
_audit_creation_date             2016-11-17T15:35:12-00:00
_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                92.18(7)
_cell_angle_beta                 90.93(7)
_cell_angle_gamma                111.37(13)
_cell_formula_units_Z            2
_cell_length_a                   10.653(15)
_cell_length_b                   12.928(18)
_cell_length_c                   51.06(2)
_cell_measurement_reflns_used    193
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      23.548
_cell_measurement_theta_min      2.445
_cell_measurement_wavelength     0.71073
_cell_volume                     6540(14)
_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      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2439
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_details
;
  1 omega   52.00  100.00   0.7500   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7767   57.0000   90.0000 64

  2 omega  -53.00   63.25   0.7500   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7767  -37.0000 -180.0000 155

  3 omega   39.00   80.25   0.7500   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7767  178.0000 -120.0000 55

  4 omega  -52.00   24.50   0.7500   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7767  -37.0000  -60.0000 102

  5 omega   71.00  110.00   0.7500   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7767  178.0000  -60.0000 52

  6 omega  -19.00   76.25   0.7500   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7767  -99.0000   60.0000 127

  7 omega   40.00   66.25   0.7500   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7767  178.0000  -90.0000 35

  8 omega   71.00  113.00   0.7500   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7767  178.0000   60.0000 56

;
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova'
_diffrn_orient_matrix_UB_11      0.0642238
_diffrn_orient_matrix_UB_12      -0.0031362
_diffrn_orient_matrix_UB_13      0.0025906
_diffrn_orient_matrix_UB_21      -0.0266244
_diffrn_orient_matrix_UB_22      -0.057615
_diffrn_orient_matrix_UB_23      -0.0036692
_diffrn_orient_matrix_UB_31      0.0177847
_diffrn_orient_matrix_UB_32      0.01261
_diffrn_orient_matrix_UB_33      -0.0131657
_diffrn_radiation_monochromator  'Multilayer optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Nova (Mo) X-ray micro-source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.1053
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -62
_diffrn_reflns_number            49898
_diffrn_reflns_point_group_measured_fraction_max 1
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         1.597
_diffrn_source_current           0.8
_diffrn_source_power             0.04
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.573
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.808
_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            'dark red'
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3140
_exptl_crystal_size_max          0.477
_exptl_crystal_size_mid          0.2217
_exptl_crystal_size_min          0.0611
_refine_diff_density_max         1.546
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1805
_refine_ls_number_reflns         44245
_refine_ls_number_restraints     185
_refine_ls_restrained_S_all      4.091
_refine_ls_R_factor_all          0.1162
_refine_ls_R_factor_gt           0.0751
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1169P)^2^+3.9084P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2036
_refine_ls_wR_factor_ref         0.219
_reflns_number_gt                28051
_reflns_number_total             44245
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc04845b2.cif
_cod_data_source_block           a20160086_256m1p8eto
_cod_database_code               1550427