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_1555744
_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         'C52 H56 N2 Si2'
_chemical_formula_sum            'C52 H56 N2 Si2'
_chemical_formula_weight         765.16
_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             2016-07-27T11:13:42-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                79.797(5)
_cell_angle_beta                 87.838(7)
_cell_angle_gamma                87.209(6)
_cell_formula_units_Z            2
_cell_length_a                   7.8003(9)
_cell_length_b                   16.2905(9)
_cell_length_c                   17.4071(12)
_cell_measurement_reflns_used    2996
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      75.443
_cell_measurement_theta_min      2.712
_cell_measurement_wavelength     1.54184
_cell_volume                     2173.4(3)
_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 0.996
_diffrn_measurement_details
;
  1 omega  -36.00   62.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2006  -37.0000   60.0000 98

  2 omega   55.00  130.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2006  178.0000   90.0000 75

  3 omega  -39.00   80.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2006  -19.0000  120.0000 119

  4 omega  -69.00   -9.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000   30.0000    0.0000 60

  5 omega  -58.00  -21.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  111.0000   30.0000 37

  6 omega  -90.00  -13.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  111.0000 -180.0000 77

  7 omega   36.00   62.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  -30.0000 26

  8 omega   40.00   77.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  -90.0000 37

  9 omega   88.00  145.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000 -120.0000 57

 10 omega   66.00   94.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -94.0000  -60.0000 28

 11 omega  106.00  133.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000  -30.0000 27

 12 omega   86.00  142.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000 -150.0000 56

 13 omega   47.00   98.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -94.0000    0.0000 51

 14 omega   56.00  121.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -138.0000  -80.0000 65

 15 omega   35.00   69.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000   60.0000 34

 16 omega   36.00   69.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  -60.0000 33

 17 omega   81.00  156.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000   30.0000 75

 18 omega   82.00  151.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000 -180.0000 69

 19 omega   44.00  106.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -94.0000  120.0000 62

 20 omega  101.00  150.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000  -60.0000 49

 21 omega   44.00  114.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000   90.0000 70

 22 omega   36.00   68.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000   30.0000 32

 23 omega   35.00  115.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000  -60.0000 80

 24 omega   56.00   83.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -94.0000 -180.0000 27

 25 omega   67.00  120.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -61.0000   90.0000 53
;
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1328429
_diffrn_orient_matrix_UB_12      0.0450976
_diffrn_orient_matrix_UB_13      -0.0582761
_diffrn_orient_matrix_UB_21      0.1085599
_diffrn_orient_matrix_UB_22      0.013429
_diffrn_orient_matrix_UB_23      0.0685001
_diffrn_orient_matrix_UB_31      0.0984952
_diffrn_orient_matrix_UB_32      -0.0838782
_diffrn_orient_matrix_UB_33      -0.0022487
_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  0.072
_diffrn_reflns_av_unetI/netI     0.1371
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15901
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.996
_diffrn_reflns_theta_min         2.58
_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    1.012
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.56786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.123
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.021
_refine_diff_density_max         0.817
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         8071
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_gt           0.0729
_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^)+(0.0763P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1791
_refine_ls_wR_factor_ref         0.2101
_reflns_number_gt                5094
_reflns_number_total             8071
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol6b02332_si_002.cif
_cod_data_source_block           a20160196_ag271
_cod_database_code               1555744