#------------------------------------------------------------------------------
#$Date: 2021-01-07 06:45:19 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260654 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/74/7127413.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7127413
loop_
_publ_author_name
'Deng, Jian'
'Wan, Yuejuan'
'Cai, Chang'
'Gu, Cheng'
'Ma, Yuguang'
_publ_section_title
;
 Organic single crystals of cyano-substituted p-phenylene vinylene
 derivatives as transistors with low surface trap density.
;
_journal_issue                   89
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              13776
_journal_page_last               13779
_journal_paper_doi               10.1039/d0cc06552h
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C10 H6 N S'
_chemical_formula_weight         172.22
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'direct - structure invariant direct methods'
_atom_sites_solution_secondary   'direct - structure invariant direct methods'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2020-10-06T10:57:05-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2020-10-06 deposited with the CCDC.	2020-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                80.84(4)
_cell_angle_beta                 87.25(5)
_cell_angle_gamma                86.08(4)
_cell_formula_units_Z            2
_cell_length_a                   3.938(4)
_cell_length_b                   5.870(5)
_cell_length_c                   18.06(2)
_cell_measurement_reflns_used    3042
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      55.11
_cell_measurement_theta_min      6.86
_cell_measurement_wavelength     0
_cell_volume                     410.9(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction
'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015), SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            3787
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_reduction_process
;
        Scaled and merged with Sortav
        R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
        R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         27.473
_diffrn_reflns_theta_min         3.429
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.326
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             178
_exptl_crystal_preparation       OFETs
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.256
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.148
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.206
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1736
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.221
_refine_ls_R_factor_all          0.1193
_refine_ls_R_factor_gt           0.0942
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2976
_refine_ls_wR_factor_ref         0.3228
_reflns_Friedel_coverage         0
_reflns_number_gt                1138
_reflns_number_total             1736
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc06552h2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7127412--7127413.cif.'
_cod_original_cell_volume        411.0(7)
_cod_database_code               7127413
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.1117(4) 0.7111(3) 0.07711(7) 0.0705(7) Uani 1 1 d . U . . .
C1 C 0.2819(11) 0.4408(7) 0.0928(2) 0.0436(9) Uani 1 1 d . U . . .
H1 H 0.314749 0.341078 0.057529 0.052 Uiso 1 1 calc R U . . .
N1 N 0.7904(11) 0.0623(6) 0.3140(2) 0.0523(11) Uani 1 1 d . . . . .
C2 C 0.4867(9) 0.4710(6) 0.4238(2) 0.0302(8) Uani 1 1 d . . . . .
C3 C 0.4773(10) 0.4359(6) 0.34504(19) 0.0305(8) Uani 1 1 d . . . . .
C4 C 0.3704(12) 0.3879(7) 0.1714(2) 0.0444(10) Uani 1 1 d . . . . .
H4 H 0.475937 0.24776 0.192584 0.053 Uiso 1 1 calc R U . . .
C5 C 0.6461(11) 0.3024(6) 0.4771(2) 0.0374(9) Uani 1 1 d . . . . .
H5 H 0.745049 0.168096 0.461886 0.045 Uiso 1 1 calc R U . . .
C6 C 0.3397(11) 0.6706(6) 0.4496(2) 0.0384(10) Uani 1 1 d . . . . .
H6 H 0.231 0.786076 0.416044 0.046 Uiso 1 1 calc R U . . .
C7 C 0.6476(10) 0.2279(6) 0.3269(2) 0.0348(9) Uani 1 1 d . . . . .
C8 C 0.2786(10) 0.5732(6) 0.2125(2) 0.0354(9) Uani 1 1 d . . . . .
C9 C 0.3116(10) 0.5874(6) 0.2904(2) 0.0354(9) Uani 1 1 d . . . . .
H9 H 0.205066 0.718427 0.306328 0.042 Uiso 1 1 calc R U . . .
C10 C 0.1281(13) 0.7590(8) 0.1662(2) 0.0494(11) Uani 1 1 d . . . . .
H10 H 0.045048 0.895472 0.182473 0.059 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 C10 95.8(2) . . ?
C4 C1 S1 108.1(3) . . ?
C5 C2 C6 116.9(4) . . ?
C5 C2 C3 120.4(3) . . ?
C6 C2 C3 122.7(3) . . ?
C9 C3 C7 119.9(3) . . ?
C9 C3 C2 123.9(3) . . ?
C7 C3 C2 116.2(3) . . ?
C8 C4 C1 113.3(4) . . ?
C6 C5 C2 122.0(3) 2_666 . ?
C5 C6 C2 121.2(3) 2_666 . ?
N1 C7 C3 178.0(4) . . ?
C10 C8 C4 110.3(4) . . ?
C10 C8 C9 119.3(4) . . ?
C4 C8 C9 130.5(3) . . ?
C3 C9 C8 129.6(4) . . ?
C8 C10 S1 112.6(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.666(5) . ?
S1 C10 1.682(5) . ?
C1 C4 1.458(6) . ?
N1 C7 1.141(5) . ?
C2 C5 1.403(5) . ?
C2 C6 1.407(5) . ?
C2 C3 1.472(5) . ?
C3 C9 1.376(5) . ?
C3 C7 1.429(5) . ?
C4 C8 1.430(6) . ?
C5 C6 1.363(5) 2_666 ?
C8 C10 1.382(5) . ?
C8 C9 1.435(5) . ?
