Molecular engineering of (E)-1,2-bis(3-cyanothiophene-2-yl)ethene-based polymeric semiconductors for unipolar n-channel field-effect transistors
Wei, Congyuan; Tang, Zhonghai; Zhang, Weifeng; Huang, Jianyao; Zhou, Yankai; Wang, Liping; Yu, Gui; Polymer Chemistry 11 (2020) 7340–7348; doi:10.1039/D0PY01399D

data_1559698
_publ_section_title
;
 Molecular engineering of (E)-1,2-bis(3-cyanothiophene-2-yl)ethene-based
 polymeric semiconductors for unipolar n-channel field-effect transistors
;
_journal_issue                   46
_journal_name_full               'Polymer Chemistry'
_journal_page_first              7340
_journal_page_last               7348
_journal_paper_doi               10.1039/D0PY01399D
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'C12 H6 N2 S2'
_chemical_formula_sum            'C12 H6 N2 S2'
_chemical_formula_weight         242.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-11-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-11-06 deposited with the CCDC.	2020-10-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.2960(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.82980(10)
_cell_length_b                   10.4270(2)
_cell_length_c                   13.8707(2)
_cell_measurement_reflns_used    4472
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      74.8370
_cell_measurement_theta_min      3.1860
_cell_volume                     551.54(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w   -119.00 -65.00   0.50    0.50    --  -47.32-134.00 152.00  108
  2  \w   -119.00 -64.00   0.50    0.50    --  -47.32-135.00 -27.00  110
  3  \w   -100.00 -15.00   0.50    0.50    --  -47.32 134.00-140.00  170
  4  \w     22.00 101.00   0.50    0.50    --   47.32-135.00 -27.00  158
  5  \w     21.00 100.00   0.50    0.50    --   47.32-134.00 152.00  158
  6  \w   -124.00 -26.00   0.50    0.50    --  -99.00 135.00  38.00  196
  7  \w     31.00 125.00   0.50    0.50    --  103.25-135.00 -27.00  188
  8  \w     31.00 123.00   0.50    0.50    --  103.25-134.00 152.00  184
  9  \w     71.00 169.00   0.50    0.50    --  103.25 135.00  38.00  196
 10  \w   -119.00 -71.00   0.50    0.50    --  -47.32-125.00-180.00   96
 11  \w     33.00 119.00   0.50    0.50    --   47.32  57.00 -30.00  172
 12  \w   -168.00 -81.00   0.50    0.50    --  -99.00 -94.00 -90.00  174
 13  \w   -168.00 -86.00   0.50    0.50    --  -99.00 -30.00-150.00  164
 14  \w     31.00 120.00   0.50    0.50    --  103.25 -61.00 120.00  178
 15  \w     31.00 120.00   0.50    0.50    --  103.25 -61.00 -30.00  178
 16  \w     31.00 109.00   0.50    0.50    --  103.25 -94.00-180.00  156
 17  \w     25.00 119.00   0.50    0.50    --   47.32  77.00  60.00  188
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0224098000
_diffrn_orient_matrix_UB_12      0.1471201000
_diffrn_orient_matrix_UB_13      -0.0089911000
_diffrn_orient_matrix_UB_21      0.2248597000
_diffrn_orient_matrix_UB_22      0.0138292000
_diffrn_orient_matrix_UB_23      0.0973891000
_diffrn_orient_matrix_UB_31      0.3349976000
_diffrn_orient_matrix_UB_32      0.0006023000
_diffrn_orient_matrix_UB_33      -0.0535378000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0143
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5098
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.020
_diffrn_reflns_theta_min         5.315
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.123
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.14e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_description       prism
_exptl_crystal_F_000             248
_exptl_crystal_size_max          0.423
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.167
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         1098
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0609P)^2^+0.2559P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.0997
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1073
_reflns_number_total             1098
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0py01399d2.cif
_cod_data_source_block           tx104
_cod_depositor_comments
'Adding full bibliography for 1559697--1559698.cif.'
_cod_database_code               1559698
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         CHNOS
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5)
;
_shelx_res_checksum              36706
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.852
_oxdiff_exptl_absorpt_empirical_full_min 0.182