A Highly π-Stacked Organic Semiconductor for Thin Film Transistors Based on Fused Thiophenes
Xiao-Chang Li; Henning Sirringhaus; Francis Garnier; Andrew B. Holmes; Stephen C. Moratti; Neil Feeder; William Clegg; Simon J. Teat; Richard H. Friend; Journal of the American Chemical Society 120 (1998) 2206–2207; doi:10.1021/ja9735968

data_4116703
_publ_section_title
;
 A Highly \p-Stacked Organic Semiconductor for Thin Film Transistors Based
 on Fused Thiophenes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2206
_journal_page_last               2207
_journal_paper_doi               10.1021/ja9735968
_journal_volume                  120
_journal_year                    1998
_chemical_compound_source        'See mauscript JA9735968-30'
_chemical_formula_moiety         'C16 H6 S6'
_chemical_formula_sum            'C16 H6 S6'
_chemical_formula_weight         390.57
_chemical_melting_point          589
_chemical_name_common            BDT
_chemical_name_systematic
;
 \a,\a'-bis(dithieno[3,2-b:2',3'-d]thiophene
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 101.093(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   33.689(2)
_cell_length_b                   3.8834(2)
_cell_length_c                   11.1055(5)
_cell_measurement_reflns_used    1070
_cell_measurement_temperature    160(1)
_cell_measurement_theta_max      26.89
_cell_measurement_theta_min      3.58
_cell_volume                     1425.76(13)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    'TEXSAN 1.7.1 (MSC, 1996)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      160(1)
_diffrn_measurement_device       'Siemens SMART CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6879
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1272
_diffrn_reflns_theta_max         26.89
_diffrn_reflns_theta_min         3.58
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.948
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_description       plate
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.043
_refine_ls_goodness_of_fit_obs   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         813
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_restrained_S_obs      1.112
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_obs          0.0478
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0977P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1314
_refine_ls_wR_factor_obs         0.1265
_reflns_number_observed          680
_reflns_number_total             813
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            ja9735968.cif
_cod_data_source_block           ah9708
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0977P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w=1/[\s^2^(Fo^2^)+(0.0977P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1425.75(13)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4116703