Synthesis of a thermally stable hybrid acene-thiophene organic semiconductor via a soluble precursor.
Nicolas, Yohann; Blanchard, Philippe; Roncali, Jean; Allain, Magali; Mercier, Nicolas; Deman, Anne-Laure; Tardy, Jacques; Organic letters 7 (2005) 3513–3516; doi:10.1021/ol051224v

data_1506640
_publ_section_title
;
 Synthesis of a thermally stable hybrid acene-thiophene organic
 semiconductor via a soluble precursor.
;
_journal_issue                   16
_journal_name_full               'Organic letters'
_journal_page_first              3513
_journal_page_last               3516
_journal_paper_doi               10.1021/ol051224v
_journal_volume                  7
_journal_year                    2005
_chemical_formula_moiety         'C38 H34 S4 Si2'
_chemical_formula_sum            'C38 H34 S4 Si2'
_chemical_formula_weight         675.07
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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             2005-05-03T15:45:48-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                88.640(10)
_cell_angle_beta                 89.510(10)
_cell_angle_gamma                86.930(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8730(10)
_cell_length_b                   12.7340(10)
_cell_length_c                   13.850(2)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.75
_cell_measurement_theta_min      2.05
_cell_volume                     1738.2(3)
_computing_cell_refinement       'SELECT,CELL, STOE IPDS'
_computing_data_collection       'EXPOSE, STOE IPDS'
_computing_data_reduction        'INTEGRATE, STOE IPDS'
_computing_molecular_graphics    'DIAMOND 3.0c (Crystal Impact GbR 2004)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Direct methods (Sir92,Altomare et al.,1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.66
_diffrn_measured_fraction_theta_full 0.901
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       'Oscillation Phi Incr 1.7 deg'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0805
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16722
_diffrn_reflns_theta_full        26.09
_diffrn_reflns_theta_max         26.09
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.369
_exptl_absorpt_correction_T_max  0.9859
_exptl_absorpt_correction_T_min  0.8424
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
 ?
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.29
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.863
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6213
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.863
_refine_ls_R_factor_all          0.1073
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0358P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0911
_reflns_number_gt                3027
_reflns_number_total             6213
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol051224vsi20050524_101409.cif
_cod_data_source_block           pba441
_cod_database_code               1506640