#------------------------------------------------------------------------------
#$Date: 2020-06-26 00:24:47 +0300 (Fri, 26 Jun 2020) $
#$Revision: 253446 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/78/4517807.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_4517807
loop_
_publ_author_name
'Wu, Xiaosong'
'Dai, Donghuan'
'Ling, Yao'
'Chen, Shuo'
'Huang, Chongyu'
'Feng, Shiyu'
'Huang, Weiguo'
_publ_section_title
;
 Organic Single-Crystal Transistor with Unique Photo Responses and Its
 Application as Light-Stimulated Synaptic Devices.
;
_journal_name_full               'ACS applied materials & interfaces'
_journal_paper_doi               10.1021/acsami.0c05809
_journal_year                    2020
_chemical_formula_sum            'C22 H14 S2'
_chemical_formula_weight         342.45
_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
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 104.634(16)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.898(3)
_cell_length_b                   5.9681(11)
_cell_length_c                   10.871(3)
_cell_measurement_reflns_used    2062
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4971
_cell_measurement_theta_min      3.2649
_cell_volume                     809.7(3)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0765
_diffrn_reflns_av_unetI/netI     0.0661
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6151
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.487
_diffrn_reflns_theta_min         3.265
_exptl_absorpt_coefficient_mu    0.327
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_description       Prism
_exptl_crystal_F_000             356
_exptl_crystal_size_max          1.000
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.0500
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1847
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0673
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0739P)²+0.0878P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1559
_refine_ls_wR_factor_ref         0.1696
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1320
_reflns_number_total             1847
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am0c05809_si_001.cif
_cod_data_source_block           ddh3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        809.7(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4517807
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.13302(8) 0.71366(17) 0.72175(11) 0.0692(4) Uani 1 1 d . . . . .
C2 C 0.0761(3) 0.6616(6) 0.8436(4) 0.0609(10) Uani 1 1 d . . . . .
H2 H 0.0232 0.7505 0.8631 0.073 Uiso 1 1 calc R U . . .
C3 C 0.1164(3) 0.4772(6) 0.9083(3) 0.0530(8) Uani 1 1 d . U . . .
H3 H 0.0941 0.4248 0.9780 0.064 Uiso 1 1 calc R U . . .
C4 C 0.1961(2) 0.3692(5) 0.8608(3) 0.0404(7) Uani 1 1 d . U . . .
H4 H 0.2312 0.2386 0.8949 0.049 Uiso 1 1 calc R U . . .
C5 C 0.2153(2) 0.4824(5) 0.7568(3) 0.0373(7) Uani 1 1 d . . . . .
C6 C 0.2960(2) 0.4340(4) 0.6878(2) 0.0328(6) Uani 1 1 d . . . . .
C7 C 0.3248(2) 0.5841(4) 0.6066(3) 0.0337(6) Uani 1 1 d . . . . .
H7 H 0.2866 0.7174 0.5884 0.040 Uiso 1 1 calc R U . . .
C8 C 0.4100(2) 0.5442(4) 0.5495(2) 0.0307(6) Uani 1 1 d . . . . .
C9 C 0.4433(2) 0.7008(4) 0.4713(2) 0.0314(6) Uani 1 1 d . . . . .
H9 H 0.4052 0.8339 0.4517 0.038 Uiso 1 1 calc R U . . .
C10 C 0.5312(2) 0.6635(4) 0.4223(2) 0.0299(6) Uani 1 1 d . . . . .
C11 C 0.5659(2) 0.8204(4) 0.3429(3) 0.0337(6) Uani 1 1 d . . . . .
H11 H 0.5312 0.9579 0.3267 0.040 Uiso 1 1 calc R U . . .
C12 C 0.6479(2) 0.7761(4) 0.2901(3) 0.0356(6) Uani 1 1 d . . . . .
H12 H 0.6683 0.8831 0.2386 0.043 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 0.0000 0.0000 '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
C2 S1 C5 92.53(16) . . ?
C3 C2 S1 112.0(3) . . ?
C3 C2 H2 124.0 . . ?
S1 C2 H2 124.0 . . ?
C2 C3 C4 113.8(3) . . ?
C2 C3 H3 123.1 . . ?
C4 C3 H3 123.1 . . ?
C5 C4 C3 111.7(3) . . ?
C5 C4 H4 124.2 . . ?
C3 C4 H4 124.2 . . ?
C4 C5 C6 128.2(3) . . ?
C4 C5 S1 110.0(2) . . ?
C6 C5 S1 121.6(2) . . ?
C7 C6 C12 118.1(3) . 3_666 ?
C7 C6 C5 123.1(2) . . ?
C12 C6 C5 118.8(2) 3_666 . ?
C6 C7 C8 122.6(2) . . ?
C6 C7 H7 118.7 . . ?
C8 C7 H7 118.7 . . ?
C9 C8 C7 123.1(2) . . ?
C9 C8 C10 118.4(2) . 3_666 ?
C7 C8 C10 118.5(2) . 3_666 ?
C10 C9 C8 122.1(2) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C9 C10 C11 122.8(2) . . ?
C9 C10 C8 119.5(2) . 3_666 ?
C11 C10 C8 117.7(2) . 3_666 ?
C12 C11 C10 122.0(2) . . ?
C12 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
C11 C12 C6 121.0(3) . 3_666 ?
C11 C12 H12 119.5 . . ?
C6 C12 H12 119.5 3_666 . ?
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 C2 1.698(4) . ?
S1 C5 1.724(3) . ?
C2 C3 1.338(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.417(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.392(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.458(4) . ?
C6 C7 1.373(4) . ?
C6 C12 1.437(4) 3_666 ?
C7 C8 1.412(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.402(4) . ?
C8 C10 1.445(3) 3_666 ?
C9 C10 1.388(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.421(4) . ?
C10 C8 1.445(3) 3_666 ?
C11 C12 1.350(4) . ?
C11 H11 0.9300 . ?
C12 C6 1.437(4) 3_666 ?
C12 H12 0.9300 . ?
