#------------------------------------------------------------------------------
#$Date: 2019-09-20 11:39:56 +0300 (Fri, 20 Sep 2019) $
#$Revision: 218588 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/40/7234005.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_7234005
loop_
_publ_author_name
'Claude Niebel'
'Yeongin Kim'
'Christian Ruzie'
'Jolanta Karpinska'
'Basab Chattopadhyay'
'Guillaume Schweicher'
'Audrey Richard'
'Vincent Lemaur'
'Yoann Olivier'
'Jerome Cornil'
'Alan R. Kennedy'
'Ying Diao'
'Wen-Ya Lee'
'Stefan Mannsfeld'
'Zhenan Bao'
'Yves H. Geerts'
_publ_section_title
;
 Thienoacene dimers based on the thieno[3,2-b]thiophene moiety: synthesis,
 characterization and electronic properties
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              674
_journal_page_last               685
_journal_paper_doi               10.1039/C4TC02158D
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'C14 H8 S2'
_chemical_formula_weight         240.32
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 105.990(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.8095(7)
_cell_length_b                   5.8538(3)
_cell_length_c                   7.9599(5)
_cell_measurement_reflns_used    850
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      72.5600
_cell_measurement_theta_min      5.7690
_cell_volume                     528.98(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1722
_diffrn_reflns_theta_full        70.00
_diffrn_reflns_theta_max         72.86
_diffrn_reflns_theta_min         3.89
_exptl_absorpt_coefficient_mu    4.236
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'fragment from large plate'
_exptl_crystal_F_000             248
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         1022
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0854P)²+0.1819P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1244
_reflns_number_gt                933
_reflns_number_total             1022
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            1000002.cif
_cod_data_source_block           PCOD1000002
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'MONOCLINIC' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        528.98(5)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7234005
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.42047(4) 0.21269(8) 0.85872(6) 0.0214(3) Uani 1 1 d . . .
C1 C 0.52488(18) 0.4063(3) 0.9725(3) 0.0193(5) Uani 1 1 d . . .
C2 C 0.30703(18) 0.3854(3) 0.8888(3) 0.0207(5) Uani 1 1 d . . .
C3 C 0.34889(18) 0.5884(3) 0.9827(2) 0.0197(5) Uani 1 1 d . . .
C4 C 0.2675(2) 0.7419(4) 1.0185(3) 0.0226(5) Uani 1 1 d . . .
H4 H 0.2938 0.8786 1.0815 0.027 Uiso 1 1 calc R . .
C5 C 0.14893(19) 0.6927(4) 0.9615(3) 0.0266(5) Uani 1 1 d . . .
H5 H 0.0936 0.7963 0.9861 0.032 Uiso 1 1 calc R . .
C6 C 0.10862(19) 0.4920(4) 0.8679(3) 0.0276(5) Uani 1 1 d . . .
H6 H 0.0265 0.4620 0.8295 0.033 Uiso 1 1 calc R . .
C7 C 0.18681(19) 0.3372(4) 0.8306(3) 0.0253(5) Uani 1 1 d . . .
H7 H 0.1594 0.2014 0.7670 0.030 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.0219(4) 0.0183(4) 0.0236(4) -0.00450(18) 0.0057(2) -0.00110(16)
C1 0.0236(10) 0.0184(10) 0.0165(10) 0.0003(8) 0.0067(8) -0.0028(8)
C2 0.0248(10) 0.0195(10) 0.0188(10) 0.0022(8) 0.0079(8) 0.0015(8)
C3 0.0245(10) 0.0201(10) 0.0153(9) 0.0034(8) 0.0069(8) -0.0012(8)
C4 0.0260(11) 0.0220(10) 0.0202(11) -0.0009(8) 0.0071(9) 0.0010(8)
C5 0.0251(11) 0.0301(12) 0.0270(12) 0.0031(9) 0.0112(9) 0.0060(9)
C6 0.0209(10) 0.0327(12) 0.0289(12) 0.0048(10) 0.0065(9) 0.0000(9)
C7 0.0258(11) 0.0254(11) 0.0234(11) 0.0024(9) 0.0045(9) -0.0033(9)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 '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'
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
C1 S1 C2 90.68(10) . .
C1 C1 C3 114.3(2) 3_667 3_667
C1 C1 S1 112.6(2) 3_667 .
C3 C1 S1 133.17(16) 3_667 .
C7 C2 C3 121.3(2) . .
C7 C2 S1 125.85(17) . .
C3 C2 S1 112.84(16) . .
C4 C3 C2 119.04(19) . .
C4 C3 C1 131.3(2) . 3_667
C2 C3 C1 109.66(18) . 3_667
C5 C4 C3 119.4(2) . .
C5 C4 H4 120.3 . .
C3 C4 H4 120.3 . .
C4 C5 C6 121.0(2) . .
C4 C5 H5 119.5 . .
C6 C5 H5 119.5 . .
C7 C6 C5 120.9(2) . .
C7 C6 H6 119.5 . .
C5 C6 H6 119.5 . .
C6 C7 C2 118.3(2) . .
C6 C7 H7 120.8 . .
C2 C7 H7 120.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C1 1.735(2) .
S1 C2 1.747(2) .
C1 C1 1.372(4) 3_667
C1 C3 1.434(3) 3_667
C2 C7 1.396(3) .
C2 C3 1.418(3) .
C3 C4 1.401(3) .
C3 C1 1.434(3) 3_667
C4 C5 1.378(3) .
C4 H4 0.9500 .
C5 C6 1.403(3) .
C5 H5 0.9500 .
C6 C7 1.383(3) .
C6 H6 0.9500 .
C7 H7 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C2 S1 C1 C1 -0.9(2) . . . 3_667
C2 S1 C1 C3 -179.6(2) . . . 3_667
C1 S1 C2 C7 -179.0(2) . . . .
C1 S1 C2 C3 0.62(16) . . . .
C7 C2 C3 C4 0.5(3) . . . .
S1 C2 C3 C4 -179.14(15) . . . .
C7 C2 C3 C1 179.51(18) . . . 3_667
S1 C2 C3 C1 -0.2(2) . . . 3_667
C2 C3 C4 C5 -0.2(3) . . . .
C1 C3 C4 C5 -178.9(2) 3_667 . . .
C3 C4 C5 C6 -0.2(3) . . . .
C4 C5 C6 C7 0.3(3) . . . .
C5 C6 C7 C2 0.1(3) . . . .
C3 C2 C7 C6 -0.5(3) . . . .
S1 C2 C7 C6 179.13(16) . . . .
