K-Conjugated Dibenzoazahexacenes.
Antonicelli, Gabriella; Gozalvez, Cristian; Atxabal, Ainhoa; Melle-Franco, Manuel; Hueso, Luis E.; Mateo-Alonso, Aurelio; Organic letters 18 (2016) 4694–4697; doi:10.1021/acs.orglett.6b02332

data_1555745
_publ_section_title
;
 K-Conjugated Dibenzoazahexacenes.
;
_journal_issue                   18
_journal_name_full               'Organic letters'
_journal_page_first              4694
_journal_page_last               4697
_journal_paper_doi               10.1021/acs.orglett.6b02332
_journal_volume                  18
_journal_year                    2016
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C50 H54 N4 Si2'
_chemical_formula_sum            'C50 H54 N4 Si2'
_chemical_formula_weight         767.15
_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   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-07-27T12:53:39-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                80.174(9)
_cell_angle_beta                 88.112(9)
_cell_angle_gamma                87.207(8)
_cell_formula_units_Z            2
_cell_length_a                   7.7643(8)
_cell_length_b                   16.1450(16)
_cell_length_c                   17.4579(19)
_cell_measurement_reflns_used    2944
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      75.646
_cell_measurement_theta_min      3.382
_cell_measurement_wavelength     1.54184
_cell_volume                     2153.1(4)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
  1 omega -119.00  -92.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.2006  -77.0000 -150.0000 27

  2 omega  -52.00  -25.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.2006  -77.0000 -150.0000 27

  3 omega   14.00  108.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2006   37.0000 -120.0000 94

  4 omega   35.00  128.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2006  178.0000   30.0000 93

  5 omega  -34.00   66.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2006  -37.0000   60.0000 100

  6 omega -157.00  -35.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  178.0000  -90.0000 122

  7 omega   43.00   77.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000   90.0000 34

  8 omega   35.00   69.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000 -120.0000 34

  9 omega   37.00   69.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000    0.0000 32

 10 omega   53.00  116.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000    0.0000 63

 11 omega   53.00  104.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -94.0000 -120.0000 51

 12 omega   30.00  122.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -15.0000   30.0000 92

 13 omega   47.00   89.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -94.0000  -60.0000 42

 14 omega   35.00   67.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  -60.0000 32

 15 omega   88.00  158.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000 -120.0000 70

 16 omega   49.00   76.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000    0.0000 27

 17 omega   36.00   68.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000 -150.0000 32

 18 omega   80.00  107.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000  120.0000 27

 19 omega   35.00   69.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  -90.0000 34

 20 omega   64.00  115.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000 -180.0000 51

 21 omega   42.00   69.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000  120.0000 27

 22 omega   42.00  145.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000    0.0000 103

 23 omega   37.00   69.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  -30.0000 32

 24 omega   94.00  157.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000 -180.0000 63

 25 omega   40.00  133.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -61.0000  150.0000 93
;
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0338166
_diffrn_orient_matrix_UB_12      0.0019777
_diffrn_orient_matrix_UB_13      -0.08773
_diffrn_orient_matrix_UB_21      -0.1941106
_diffrn_orient_matrix_UB_22      0.0173547
_diffrn_orient_matrix_UB_23      -0.0144468
_diffrn_orient_matrix_UB_31      0.0257873
_diffrn_orient_matrix_UB_32      0.0953471
_diffrn_orient_matrix_UB_33      -0.0109744
_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  0.1057
_diffrn_reflns_av_unetI/netI     0.1449
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15871
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.999
_diffrn_reflns_theta_min         2.78
_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    1.037
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.39659
_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    1.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.701
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.124
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         7996
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.175
_refine_ls_R_factor_all          0.1644
_refine_ls_R_factor_gt           0.1272
_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          0.3448
_refine_ls_wR_factor_ref         0.3858
_reflns_number_gt                4902
_reflns_number_total             7996
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol6b02332_si_003.cif
_cod_data_source_block           a20160227_ag256a075
_cod_database_code               1555745