#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:33:56 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180109 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/07/7100725.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_7100725
loop_
_publ_author_name
'Yunqi Liu'
'Shiyan Chen'
'Yongqiang Ma'
'Ting Qi'
'Wenfeng Qiu'
'Kuizhan Shao'
'Zhongmin Su'
'Xiaobo Sun'
'Ying Wang'
'Gui Yu'
'Hengjun Zhang'
'Daoben Zhu'
_publ_section_title
;
Novel butterfly pyrene based organic semiconductors
for field effect transistors
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b515433b
_journal_year                    2006
_chemical_formula_sum            'C16 H9 S2'
_chemical_formula_weight         265.35
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 112.400(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   13.794(5)
_cell_length_b                   8.637(5)
_cell_length_c                   11.009(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1212.6(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.453
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7100725
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 0.28617(9) 0.31822(14) 0.27079(11) 0.0569(4) Uani 1 1 d . . .
S2 S 0.37583(11) 0.59122(18) 0.84919(12) 0.0724(5) Uani 1 1 d . . .
C7 C 0.3855(2) 0.8119(4) 0.6838(3) 0.0283(7) Uani 1 1 d . . .
H7 H 0.3747 0.8716 0.6094 0.034 Uiso 1 1 calc R . .
C13 C 0.0498(3) 0.5103(4) 0.4946(3) 0.0307(7) Uani 1 1 d . . .
C14 C 0.0659(2) 0.4604(4) 0.3811(3) 0.0308(7) Uani 1 1 d . . .
C15 C -0.0187(3) 0.3819(4) 0.2804(3) 0.0368(8) Uani 1 1 d . . .
H15 H -0.0081 0.3420 0.2080 0.044 Uiso 1 1 calc R . .
C10 C 0.2442(3) 0.5567(4) 0.4773(3) 0.0348(8) Uani 1 1 d . . .
H10 H 0.3086 0.5732 0.4704 0.042 Uiso 1 1 calc R . .
C4 C 0.1842(3) 0.4398(4) 0.2537(3) 0.0346(8) Uani 1 1 d . . .
C12 C 0.1335(3) 0.5825(4) 0.6009(3) 0.0319(8) Uani 1 1 d . . .
C3 C 0.1308(3) 0.4811(5) 0.1220(3) 0.0385(8) Uani 1 1 d . . .
H3 H 0.0737 0.5479 0.0919 0.046 Uiso 1 1 calc R . .
C9 C 0.1636(3) 0.4875(4) 0.3712(3) 0.0329(8) Uani 1 1 d . . .
C11 C 0.2326(3) 0.6015(4) 0.5916(3) 0.0341(8) Uani 1 1 d . . .
C8 C 0.3229(3) 0.6700(4) 0.6977(3) 0.0375(8) Uani 1 1 d . . .
C16 C -0.1124(3) 0.3647(4) 0.2885(3) 0.0360(8) Uani 1 1 d . . .
H16 H -0.1659 0.3167 0.2196 0.043 Uiso 1 1 calc R . .
C2 C 0.1754(3) 0.4074(5) 0.0403(4) 0.0474(10) Uani 1 1 d . . .
H2 H 0.1490 0.4191 -0.0505 0.057 Uiso 1 1 calc R . .
C1 C 0.2589(4) 0.3193(5) 0.1060(4) 0.0565(12) Uani 1 1 d . . .
H1 H 0.2975 0.2652 0.0666 0.068 Uiso 1 1 calc R . .
C5 C 0.4681(3) 0.7234(6) 0.9040(4) 0.0637(14) Uani 1 1 d . . .
H5 H 0.5176 0.7239 0.9897 0.076 Uiso 1 1 calc R . .
C6 C 0.4659(4) 0.8300(6) 0.8154(5) 0.0639(13) Uani 1 1 d . . .
H6 H 0.5133 0.9118 0.8364 0.077 Uiso 1 1 calc R . .
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 1.706(5) . ?
S1 C4 1.708(4) . ?
S2 C5 1.644(5) . ?
S2 C8 1.688(4) . ?
C7 C6 1.459(5) . ?
C7 C8 1.540(5) . ?
C7 H7 0.9300 . ?
C13 C14 1.418(4) . ?
C13 C13 1.435(6) 3_566 ?
C13 C12 1.436(5) . ?
C14 C9 1.412(5) . ?
C14 C15 1.437(5) . ?
C15 C16 1.337(5) . ?
C15 H15 0.9300 . ?
C10 C11 1.383(5) . ?
C10 C9 1.402(5) . ?
C10 H10 0.9300 . ?
C4 C3 1.399(5) . ?
C4 C9 1.484(5) . ?
C12 C11 1.419(5) . ?
C12 C16 1.430(5) 3_566 ?
C3 C2 1.418(5) . ?
C3 H3 0.9300 . ?
C11 C8 1.469(5) . ?
C16 C12 1.430(5) 3_566 ?
C16 H16 0.9300 . ?
C2 C1 1.340(6) . ?
C2 H2 0.9300 . ?
C1 H1 0.9300 . ?
C5 C6 1.333(7) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
