#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:33:56 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180109 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/07/7100724.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_7100724
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            'C22 H11 F6'
_chemical_formula_weight         389.31
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.894(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.664(4)
_cell_length_b                   12.130(2)
_cell_length_c                   14.363(3)
_cell_measurement_temperature    294(2)
_cell_volume                     3595.4(11)
_diffrn_ambient_temperature      294(2)
_exptl_crystal_density_diffrn    1.438
_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      'C 2/c'
_cod_database_code               7100724
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
C1 C 1.01789(16) 0.6472(3) 0.0349(2) 0.0676(10) Uani 1 1 d . . .
C2 C 0.99606(16) 0.7267(3) 0.0984(2) 0.0697(10) Uani 1 1 d . . .
C3 C 0.94673(16) 0.6965(4) 0.1563(2) 0.0738(11) Uani 1 1 d . . .
H3 H 0.9310 0.7497 0.1959 0.089 Uiso 1 1 calc R . .
C4 C 0.92004(15) 0.5924(4) 0.1580(2) 0.0681(10) Uani 1 1 d . . .
C5 C 0.94080(15) 0.5123(3) 0.0955(2) 0.0668(10) Uani 1 1 d . . .
C6 C 0.98977(16) 0.5408(3) 0.0328(2) 0.0662(10) Uani 1 1 d . . .
C7 C 1.06636(16) 0.6714(3) -0.0304(2) 0.0772(11) Uani 1 1 d . . .
H7 H 1.0848 0.7413 -0.0305 0.093 Uiso 1 1 calc R . .
C8 C 0.91425(17) 0.4046(4) 0.0915(2) 0.0762(11) Uani 1 1 d . . .
H8 H 0.8825 0.3858 0.1324 0.091 Uiso 1 1 calc R . .
C9 C 1.02358(18) 0.8398(4) 0.1089(2) 0.0698(11) Uani 1 1 d . . .
C10 C 1.0894(2) 0.8576(4) 0.1246(3) 0.0831(12) Uani 1 1 d . . .
H10 H 1.1177 0.7980 0.1246 0.100 Uiso 1 1 calc R . .
C11 C 1.1135(2) 0.9618(5) 0.1401(3) 0.0868(12) Uani 1 1 d . . .
H11 H 1.1578 0.9729 0.1500 0.104 Uiso 1 1 calc R . .
C12 C 1.0715(2) 1.0499(4) 0.1409(2) 0.0826(12) Uani 1 1 d . A .
C13 C 1.0056(2) 1.0333(4) 0.1267(2) 0.0857(12) Uani 1 1 d . . .
H13 H 0.9773 1.0927 0.1280 0.103 Uiso 1 1 calc R . .
C14 C 0.98217(19) 0.9289(4) 0.1106(2) 0.0790(11) Uani 1 1 d . . .
H14 H 0.9378 0.9180 0.1008 0.095 Uiso 1 1 calc R . .
C15 C 0.87171(15) 0.5699(3) 0.2293(2) 0.0686(10) Uani 1 1 d . . .
C16 C 0.81667(16) 0.6343(4) 0.2332(2) 0.0863(13) Uani 1 1 d . . .
H16 H 0.8082 0.6885 0.1884 0.104 Uiso 1 1 calc R . .
C17 C 0.77404(17) 0.6187(5) 0.3034(3) 0.1030(15) Uani 1 1 d . . .
H17 H 0.7374 0.6628 0.3057 0.124 Uiso 1 1 calc R . .
C18 C 0.78565(18) 0.5386(5) 0.3693(3) 0.0970(15) Uani 1 1 d . B .
C19 C 0.84024(19) 0.4754(4) 0.3668(2) 0.0947(14) Uani 1 1 d . . .
H19 H 0.8486 0.4215 0.4119 0.114 Uiso 1 1 calc R . .
C20 C 0.88323(17) 0.4916(4) 0.2970(2) 0.0847(12) Uani 1 1 d . . .
H20 H 0.9205 0.4487 0.2961 0.102 Uiso 1 1 calc R . .
C21 C 1.0969(3) 1.1608(5) 0.1583(3) 0.1088(16) Uani 1 1 d D . .
C22 C 0.7380(2) 0.5205(5) 0.4446(4) 0.130(2) Uani 1 1 d D . .
F1 F 1.0626(4) 1.2452(5) 0.1287(6) 0.152(3) Uani 0.65 1 d PDU A 1
F2 F 1.1101(3) 1.1799(6) 0.2505(3) 0.1213(19) Uani 0.65 1 d PDU A 1
F3 F 1.1589(3) 1.1788(4) 0.1283(5) 0.1365(17) Uani 0.65 1 d PDU A 1
F1' F 1.0459(5) 1.2247(10) 0.1856(9) 0.143(5) Uani 0.35 1 d PDU A 2
F2' F 1.1414(7) 1.1797(15) 0.2198(10) 0.197(7) Uani 0.35 1 d PDU A 2
F3' F 1.1116(7) 1.2091(9) 0.0785(6) 0.140(3) Uani 0.35 1 d PDU A 2
F4 F 0.7530(7) 0.5954(14) 0.5151(9) 0.130(4) Uani 0.33 1 d PDU B 1
F5 F 0.6771(4) 0.5344(15) 0.4181(10) 0.110(4) Uani 0.33 1 d PDU B 1
F6 F 0.7462(9) 0.4152(10) 0.4829(14) 0.168(6) Uani 0.33 1 d PDU B 1
F4' F 0.7623(7) 0.4600(13) 0.5162(8) 0.101(4) Uani 0.33 1 d PDU B 2
F5' F 0.7212(10) 0.6261(8) 0.4788(13) 0.150(5) Uani 0.33 1 d PDU B 2
F6' F 0.6846(6) 0.4708(15) 0.4103(10) 0.122(5) Uani 0.33 1 d PDU B 2
F4A F 0.7626(6) 0.5175(15) 0.5287(7) 0.097(4) Uani 0.33 1 d PDU B 3
F5A F 0.6885(6) 0.5968(13) 0.4361(10) 0.122(4) Uani 0.33 1 d PDU B 3
F6A F 0.7052(8) 0.4183(10) 0.4258(11) 0.134(5) Uani 0.33 1 d PDU B 3
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
C1 C6 1.415(5) . ?
C1 C2 1.417(5) . ?
C1 C7 1.437(4) . ?
C2 C3 1.396(4) . ?
C2 C9 1.491(5) . ?
C3 C4 1.379(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.405(5) . ?
C4 C15 1.492(4) . ?
C5 C8 1.417(5) . ?
C5 C6 1.430(4) . ?
C6 C6 1.444(7) 5_765 ?
C7 C8 1.348(5) 5_765 ?
C7 H7 0.9300 . ?
C8 C7 1.348(5) 5_765 ?
C8 H8 0.9300 . ?
C9 C14 1.379(5) . ?
C9 C10 1.384(5) . ?
C10 C11 1.372(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.375(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.381(5) . ?
C12 C21 1.462(6) . ?
C13 C14 1.372(5) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C20 1.372(5) . ?
C15 C16 1.383(4) . ?
C16 C17 1.384(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.369(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.366(5) . ?
C18 C22 1.515(6) . ?
C19 C20 1.387(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 F2' 1.263(9) . ?
C21 F1 1.303(6) . ?
C21 F3' 1.337(8) . ?
C21 F2 1.358(6) . ?
C21 F1' 1.381(9) . ?
C21 F3 1.389(6) . ?
C22 F4A 1.287(8) . ?
C22 F5 1.307(9) . ?
C22 F6' 1.330(9) . ?
C22 F4' 1.341(9) . ?
C22 F5A 1.380(9) . ?
C22 F4 1.385(9) . ?
C22 F6 1.397(9) . ?
C22 F5' 1.421(9) . ?
C22 F6A 1.431(9) . ?
