Effects of Substituted Alkyl Chain Length on Solution-Processable Layered Organic Semiconductor Crystals
Inoue, Satoru; Minemawari, Hiromi; Tsutsumi, Jun’ya; Chikamatsu, Masayuki; Yamada, Toshikazu; Horiuchi, Sachio; Tanaka, Mutsuo; Kumai, Reiji; Yoneya, Makoto; Hasegawa, Tatsuo; Chemistry of Materials 27 (2015) 3809–; doi:10.1021/acs.chemmater.5b00810

data_4002207
_publ_section_title
;
 Effects of Substituted Alkyl Chain Length on Solution-Processable Layered
 Organic Semiconductor Crystals
;
_journal_issue                   11
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3809
_journal_paper_doi               10.1021/acs.chemmater.5b00810
_journal_volume                  27
_journal_year                    2015
_chemical_formula_moiety         'C28 H28 S2'
_chemical_formula_sum            'C28 H28 S2'
_chemical_formula_weight         428.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.199(1)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   6.0861(2)
_cell_length_b                   7.8040(3)
_cell_length_c                   49.128(1)
_cell_measurement_reflns_used    3667
_cell_measurement_temperature    300
_cell_measurement_theta_max      69.25
_cell_measurement_theta_min      3.65
_cell_volume                     2314.99(13)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      300
_diffrn_measured_fraction_theta_full 0.496
_diffrn_measured_fraction_theta_max 0.494
_diffrn_measurement_device_type  Rigaku_IPDSC
_diffrn_measurement_method       IP
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.55280
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_Laue_measured_fraction_full 0.496
_diffrn_reflns_Laue_measured_fraction_max 0.494
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            3205
_diffrn_reflns_point_group_measured_fraction_full 0.496
_diffrn_reflns_point_group_measured_fraction_max 0.494
_diffrn_reflns_theta_full        68.698
_diffrn_reflns_theta_max         69.152
_diffrn_reflns_theta_min         3.653
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    21.55
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.936
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             912.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.57
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     271
_refine_ls_number_reflns         2092
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0771
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1705P)^2^+0.5462P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2264
_refine_ls_wR_factor_ref         0.2440
_reflns_number_gt                1714
_reflns_number_total             2092
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cm5b00810_si_006.cif
_cod_data_source_block           Ph-BTBT-C8
_cod_depositor_comments
'Adding full bibliography for 4002203--4002207.cif.'
_cod_original_cell_volume        2315.0(1)
_cod_database_code               4002207