syn-/anti-Anthradithiophene Derivative Isomer Effects on Semiconducting Properties.
Mamada, Masashi; Katagiri, Hiroshi; Mizukami, Makoto; Honda, Kota; Minamiki, Tsukuru; Teraoka, Ryo; Uemura, Taisuke; Tokito, Shizuo; ACS applied materials & interfaces 5 (2013) 9670–9677; doi:10.1021/am4027136

data_4508357
_publ_section_title
;
 syn-/anti-Anthradithiophene Derivative Isomer Effects on Semiconducting
 Properties.
;
_journal_issue                   19
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              9670
_journal_page_last               9677
_journal_paper_doi               10.1021/am4027136
_journal_volume                  5
_journal_year                    2013
_chemical_formula_moiety         'C18 H10 S2'
_chemical_formula_sum            'C18 H10 S2'
_chemical_formula_weight         290.38
_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_method           SHELXL-97
_cell_angle_alpha                96.106(4)
_cell_angle_beta                 94.285(4)
_cell_angle_gamma                90.414(4)
_cell_formula_units_Z            2
_cell_length_a                   5.8865(8)
_cell_length_b                   7.5079(10)
_cell_length_c                   14.347(2)
_cell_measurement_reflns_used    7712
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.21
_cell_volume                     628.64(15)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2003)'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and PLATON (Spek, 2009)'
_computing_publication_material
'Yadokari-XG 2009 (Wakita, 2001, Kabuto et al., 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7117
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    0.406
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.874
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.253
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         2165
_refine_ls_number_restraints     246
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.1073
_refine_ls_R_factor_gt           0.0981
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0556P)^2^+4.4832P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2374
_refine_ls_wR_factor_ref         0.2423
_reflns_number_gt                1890
_reflns_number_total             2165
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am4027136_si_002.cif
_cod_data_source_block           syn-3
_cod_original_cell_volume        628.62(15)
_cod_database_code               4508357