An electron-conducting pyrene-fused phenazinothiadiazole
A. Belen Marco; Diego Cortizo-Lacalle; Cristian Gozalvez; Mikel Olano; Ainhoa Atxabal; Xiangnan Sun; Manuel Melle-Franco; Luis E. Hueso; Aurelio Mateo-Alonso; Chem.Commun. 51 (2015) 10754–; doi:10.1039/C5cc03096J

data_7117354
_publ_section_title
;
 An electron-conducting pyrene-fused phenazinothiadiazole
;
_journal_name_full               Chem.Commun.
_journal_page_first              10754
_journal_paper_doi               10.1039/C5cc03096J
_journal_volume                  51
_journal_year                    2015
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C44 H50 N4 S1 Si2'
_chemical_formula_sum            'C44 H50 N4 S Si2'
_chemical_formula_weight         723.12
_space_group_IT_number           2
_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
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-01-28T11:18:26-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-03-26 deposited with the CCDC.
2015-05-22 downloaded from the CCDC.
;
_cell_angle_alpha                105.557(9)
_cell_angle_beta                 94.548(10)
_cell_angle_gamma                95.487(9)
_cell_formula_units_Z            2
_cell_length_a                   7.6707(10)
_cell_length_b                   15.0819(13)
_cell_length_c                   18.167(2)
_cell_measurement_reflns_used    1332
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.445
_cell_measurement_theta_min      3.317
_cell_measurement_wavelength     1.54184
_cell_volume                     2003.3(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      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2012
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
  1 omega -117.00   -7.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8256  -77.0000  -60.0000 110

  2 omega -112.00  -23.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8256  -37.0000    0.0000 89

  3 omega  -98.00   -2.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8256  125.0000   60.0000 96

  4 omega -111.00   -9.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000   61.0000  -90.0000 102

  5 omega  -69.00  -28.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000   77.0000   30.0000 41

  6 omega  -81.00   -2.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000    0.0000   60.0000 79

  7 omega -148.00 -114.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000    0.0000   60.0000 34

  8 omega   40.00  143.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -61.0000 -150.0000 103

  9 omega   36.00  116.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000 -120.0000 80

 10 omega   39.00  141.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -61.0000  -30.0000 102

 11 omega   38.00   75.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000 -180.0000 37

 12 omega   78.00  158.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000    0.0000  -60.0000 80

 13 omega   38.00   68.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  120.0000 30

 14 omega   53.00   95.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -94.0000 -180.0000 42

 15 omega   81.00  157.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  111.0000  -90.0000 76

 16 omega   82.00  147.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  111.0000 -120.0000 65

 17 omega   52.00  153.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   15.0000   60.0000 101

 18 omega   74.00  116.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000   90.0000 42

 19 omega   38.00   67.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000   90.0000 29

 20 omega   77.00  115.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000  -60.0000 38

 21 omega   83.00  148.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000 -150.0000 65

 22 omega   65.00  116.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000    0.0000 51

 23 omega   36.00  113.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000  150.0000 77

;
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0004623
_diffrn_orient_matrix_UB_12      -0.032029
_diffrn_orient_matrix_UB_13      -0.0879937
_diffrn_orient_matrix_UB_21      -0.2029599
_diffrn_orient_matrix_UB_22      -0.0143357
_diffrn_orient_matrix_UB_23      -0.0094462
_diffrn_orient_matrix_UB_31      -0.0028257
_diffrn_orient_matrix_UB_32      0.1008976
_diffrn_orient_matrix_UB_33      -0.003216
_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  0.1425
_diffrn_reflns_av_unetI/netI     0.2013
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17368
_diffrn_reflns_theta_full        69.99
_diffrn_reflns_theta_max         69.99
_diffrn_reflns_theta_min         3.06
_diffrn_source_current           0.8
_diffrn_source_power             0.04
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.556
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_correction_T_min  0.819
_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            red
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             772
_exptl_crystal_recrystallization_method 'Slow evaporation'
_exptl_crystal_size_max          0.2207
_exptl_crystal_size_mid          0.0422
_exptl_crystal_size_min          0.0377
_refine_diff_density_max         1.045
_refine_diff_density_min         -0.43
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         7575
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.1527
_refine_ls_R_factor_gt           0.0753
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0053P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1577
_refine_ls_wR_factor_ref         0.2032
_reflns_number_gt                3899
_reflns_number_total             7575
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c5cc03096j2.cif
_cod_data_source_block           a20150019_bm212
_cod_database_code               7117354