Asymmetric Conjugated Molecules Based on [1]Benzothieno[3,2-b][1]benzothiophene for High-Mobility Organic Thin-Film Transistors: Influence of Alkyl Chain Length.
He, Keqiang; Li, Weili; Tian, Hongkun; Zhang, Jidong; Yan, Donghang; Geng, Yanhou; Wang, Fosong; ACS applied materials & interfaces 9 (2017) 35427–35436; doi:10.1021/acsami.7b10675

data_4514228
_publ_section_title
;
 Asymmetric Conjugated Molecules Based on
 [1]Benzothieno[3,2-b][1]benzothiophene for High-Mobility Organic
 Thin-Film Transistors: Influence of Alkyl Chain Length.
;
_journal_issue                   40
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              35427
_journal_page_last               35436
_journal_paper_doi               10.1021/acsami.7b10675
_journal_volume                  9
_journal_year                    2017
_chemical_formula_moiety         'C20 H14 S3'
_chemical_formula_sum            'C20 H14 S3'
_chemical_formula_weight         350.49
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-07-17
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.07.04 svn.r3439 for OlexSys, GUI svn.r5361)
;
_cell_angle_alpha                92.753(4)
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_cell_angle_gamma                90.013(6)
_cell_formula_units_Z            4
_cell_length_a                   6.0134(4)
_cell_length_b                   7.8064(4)
_cell_length_c                   35.177(3)
_cell_measurement_reflns_used    3434
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      56.73
_cell_measurement_theta_min      2.52
_cell_volume                     1646.5(2)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1790
_diffrn_reflns_av_unetI/netI     0.1143
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_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       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            21157
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        69.351
_diffrn_reflns_theta_max         69.351
_diffrn_reflns_theta_min         2.519
_exptl_absorpt_coefficient_mu    4.061
_exptl_absorpt_correction_T_max  0.544
_exptl_absorpt_correction_T_min  0.490
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
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_exptl_crystal_description       platy
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_refine_ls_R_factor_all          0.2364
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3724
_refine_ls_wR_factor_ref         0.4498
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2224
_reflns_number_total             4728
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am7b10675_si_002.cif
_cod_data_source_block           BTBT-T2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi_scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 4514228--4514230.cif.
;
_cod_database_code               4514228
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1-C2 = C21-C22
 1.56 with sigma of 0.02
3. Rigid bond restraints
 C1, C2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22)
\\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms
of 0.04
5.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C22(H22A,H22B)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C8(H8), C9(H9), C12(H12), C17(H17), C18(H18), C19(H19),
 C20(H20), C24(H24), C25(H25), C28(H28), C29(H29), C32(H32), C36(H36), C37(H37),
  C38(H38), C39(H39)
5.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C21(H21A,H21B,H21C)
;
_olex2_submission_special_instructions 'No special instructions were received'