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_1559697
_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                 94.454(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.8808(2)
_cell_length_b                   11.0218(3)
_cell_length_c                   7.1787(2)
_cell_measurement_reflns_used    3848
_cell_measurement_temperature    170.01(10)
_cell_measurement_theta_max      34.1560
_cell_measurement_theta_min      4.3070
_cell_volume                     542.78(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45i (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      170.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.874
_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   -109.00  70.00   0.50    8.00    --  -20.00  45.00   0.00  358
  2  \w   -109.00  11.00   0.50    8.00    --  -20.00  45.00  90.00  240
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0365314000
_diffrn_orient_matrix_UB_12      -0.0144115000
_diffrn_orient_matrix_UB_13      0.0870708000
_diffrn_orient_matrix_UB_21      -0.0576401000
_diffrn_orient_matrix_UB_22      0.0534132000
_diffrn_orient_matrix_UB_23      -0.0055101000
_diffrn_orient_matrix_UB_31      -0.0776120000
_diffrn_orient_matrix_UB_32      -0.0329523000
_diffrn_orient_matrix_UB_33      -0.0469650000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0104
_diffrn_reflns_av_unetI/netI     0.0124
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.874
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5318
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.261
_diffrn_reflns_theta_min         3.498
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.459
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.45i (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    1.483
_exptl_crystal_description       block
_exptl_crystal_F_000             248
_exptl_crystal_size_max          0.236
_exptl_crystal_size_mid          0.204
_exptl_crystal_size_min          0.192
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         1971
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0261
_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^)+(0.0455P)^2^+0.1100P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0798
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1827
_reflns_number_total             1971
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0py01399d2.cif
_cod_data_source_block           mx7633a
_cod_depositor_comments
'Adding full bibliography for 1559697--1559698.cif.'
_cod_database_code               1559697
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         CHNOS
_reflns_odcompleteness_completeness 98.54
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.82
_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              49120
_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 1.172
_oxdiff_exptl_absorpt_empirical_full_min 0.880