Regioisomeric Control of Layered Crystallinity in Solution-Processable Organic Semiconductors
Inoue, Satoru; Higashino, Toshiki; Arai, Shunto; Kumai, Reiji; MATSUI, Hiroyuki; Tsuzuki, Seiji; Horiuchi, Sachio; Hasegawa, Tatsuo; Chemical Science  (2020) –; doi:10.1039/D0SC04461J

data_1559384
_publ_section_title
;
 Regioisomeric Control of Layered Crystallinity in Solution-Processable
 Organic Semiconductors
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC04461J
_journal_year                    2020
_chemical_formula_moiety         'C26 H26 S2'
_chemical_formula_sum            'C26 H26 S2'
_chemical_formula_weight         402.61
_chemical_name_systematic        3-octyl-BTNT
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2020-08-14 deposited with the CCDC.	2020-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                87.629(5)
_cell_angle_beta                 88.944(4)
_cell_angle_gamma                89.750(4)
_cell_formula_units_Z            4
_cell_length_a                   6.0576(3)
_cell_length_b                   8.0009(4)
_cell_length_c                   44.519(3)
_cell_measurement_reflns_used    2508
_cell_measurement_temperature    296
_cell_measurement_theta_max      24.78
_cell_measurement_theta_min      2.75
_cell_volume                     2155.4(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.2.4'
_computing_publication_material  'CrystalStructure 4.2.4 (Rigaku, 2016)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.874
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measurement_device_type
'Rigaku VariMax Dual four-circle diffractometer'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0827
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            16978
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_theta_full        28.030
_diffrn_reflns_theta_max         28.020
_diffrn_reflns_theta_min         2.290
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.256
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            nONE
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       nONE
_exptl_crystal_F_000             856.00
_refine_diff_density_max         0.72
_refine_diff_density_min         -0.64
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     505
_refine_ls_number_reflns         9101
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2330
_refine_ls_R_factor_gt           0.1215
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1533P)^2^+3.0631P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3241
_refine_ls_wR_factor_ref         0.3749
_reflns_number_gt                3695
_reflns_number_total             9101
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d0sc04461j2.cif
_cod_data_source_block           3-octyl-BTNT
_cod_database_code               1559384