#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/05/7100593.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_7100593
loop_
_publ_author_name
'Lumi Kuroki'
'Shizuka Takami'
'Katsunori Shibata'
'Masahiro Irie'
_publ_section_title
;
Photochromism of Single Crystals Composed of
Dioxazolylethene and Dithiazolylethene
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b512873k
_journal_year                    2005
_chemical_formula_sum            'C25 H16 F6 N2 S2'
_chemical_formula_weight         522.52
_chemical_name_common
1,2-bis(5-methyl-2-phenyl-4-thiazolyl)perfluorocyclopentene
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.432(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.236(2)
_cell_length_b                   25.752(8)
_cell_length_c                   12.611(4)
_cell_measurement_temperature    123(2)
_cell_volume                     2295.0(12)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.512
_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/n'
_cod_database_code               7100593
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.1214(5) 0.27327(14) 0.7034(3) 0.0219(8) Uani 1 1 d . . .
C2 C 0.2178(5) 0.30304(13) 0.7876(3) 0.0185(8) Uani 1 1 d . . .
C3 C 0.1466(4) 0.35109(14) 0.8249(3) 0.0186(8) Uani 1 1 d . . .
C4 C 0.1481(5) 0.36046(14) 0.9438(3) 0.0245(8) Uani 1 1 d . . .
C5 C 0.0806(5) 0.41659(15) 0.9477(3) 0.0272(9) Uani 1 1 d . . .
C6 C -0.0274(5) 0.42716(14) 0.8314(3) 0.0225(8) Uani 1 1 d . . .
C7 C 0.0630(4) 0.39110(14) 0.7644(3) 0.0180(8) Uani 1 1 d . . .
C8 C 0.0604(5) 0.40133(13) 0.6498(3) 0.0181(8) Uani 1 1 d . . .
C9 C 0.2139(4) 0.39616(13) 0.6036(3) 0.0170(7) Uani 1 1 d . . .
C10 C -0.0729(5) 0.28024(16) 0.6325(3) 0.0315(9) Uani 1 1 d . . .
H10A H -0.1512 0.3008 0.6713 0.047 Uiso 1 1 calc R . .
H10B H -0.1314 0.2462 0.6143 0.047 Uiso 1 1 calc R . .
H10C H -0.0626 0.2983 0.5656 0.047 Uiso 1 1 calc R . .
C11 C 0.4127(5) 0.38059(15) 0.6536(3) 0.0246(9) Uani 1 1 d . . .
H11A H 0.4407 0.3892 0.7311 0.037 Uiso 1 1 calc R . .
H11B H 0.5003 0.3993 0.6178 0.037 Uiso 1 1 calc R . .
H11C H 0.4274 0.3431 0.6446 0.037 Uiso 1 1 calc R . .
C12 C 0.4393(5) 0.24284(14) 0.7906(3) 0.0225(8) Uani 1 1 d . . .
C13 C 0.6232(5) 0.21727(14) 0.8193(3) 0.0226(8) Uani 1 1 d . . .
C14 C 0.7551(5) 0.23401(14) 0.9106(3) 0.0261(9) Uani 1 1 d . . .
H14 H 0.7216 0.2609 0.9546 0.031 Uiso 1 1 calc R . .
C15 C 0.9321(5) 0.21237(15) 0.9379(3) 0.0313(10) Uani 1 1 d . . .
H15 H 1.0203 0.2244 1.0000 0.038 Uiso 1 1 calc R . .
C16 C 0.9825(6) 0.17286(16) 0.8748(3) 0.0352(10) Uani 1 1 d . . .
H16 H 1.1048 0.1576 0.8939 0.042 Uiso 1 1 calc R . .
C17 C 0.8544(6) 0.15584(15) 0.7842(3) 0.0348(10) Uani 1 1 d . . .
H17 H 0.8888 0.1290 0.7406 0.042 Uiso 1 1 calc R . .
C18 C 0.6757(6) 0.17775(15) 0.7566(3) 0.0297(9) Uani 1 1 d . . .
H18 H 0.5881 0.1657 0.6943 0.036 Uiso 1 1 calc R . .
C19 C -0.0788(4) 0.42541(13) 0.4828(3) 0.0172(7) Uani 1 1 d . . .
C20 C -0.2258(4) 0.44298(13) 0.3895(3) 0.0166(7) Uani 1 1 d . . .
C21 C -0.2020(5) 0.43729(15) 0.2837(3) 0.0270(9) Uani 1 1 d . . .
H21 H -0.0906 0.4214 0.2706 0.032 Uiso 1 1 calc R . .
C22 C -0.3397(5) 0.45470(16) 0.1973(3) 0.0305(9) Uani 1 1 d . . .
H22 H -0.3226 0.4505 0.1252 0.037 Uiso 1 1 calc R . .
C23 C -0.5008(5) 0.47795(14) 0.2153(3) 0.0234(8) Uani 1 1 d . . .
H23 H -0.5939 0.4905 0.1559 0.028 Uiso 1 1 calc R . .
C24 C -0.5273(5) 0.48301(14) 0.3210(3) 0.0241(8) Uani 1 1 d . . .
H24 H -0.6396 0.4985 0.3339 0.029 Uiso 1 1 calc R . .
C25 C -0.3900(5) 0.46544(13) 0.4068(3) 0.0217(8) Uani 1 1 d . . .
H25 H -0.4086 0.4688 0.4788 0.026 Uiso 1 1 calc R . .
F1 F 0.3199(3) 0.35369(9) 1.00984(15) 0.0388(6) Uani 1 1 d . . .
F2 F 0.0277(3) 0.32842(9) 0.98070(16) 0.0408(6) Uani 1 1 d . . .
F3 F -0.0198(3) 0.42485(10) 1.02323(17) 0.0464(7) Uani 1 1 d . . .
F4 F 0.2332(3) 0.44863(9) 0.97062(17) 0.0413(6) Uani 1 1 d . . .
F5 F -0.2135(3) 0.41559(8) 0.82364(16) 0.0312(5) Uani 1 1 d . . .
F6 F -0.0220(3) 0.47789(8) 0.80506(16) 0.0313(5) Uani 1 1 d . . .
N1 N 0.3960(4) 0.28524(11) 0.8373(2) 0.0217(7) Uani 1 1 d . . .
N2 N -0.1058(4) 0.41854(11) 0.5813(2) 0.0172(6) Uani 1 1 d . . .
S1 S 0.25942(14) 0.22120(4) 0.68490(7) 0.0259(3) Uani 1 1 d . . .
S2 S 0.14986(12) 0.41276(4) 0.46903(7) 0.0218(2) Uani 1 1 d . . .
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 C2 1.372(5) . ?
C1 C10 1.506(5) . ?
C1 S1 1.718(4) . ?
C2 N1 1.385(4) . ?
C2 C3 1.457(5) . ?
C3 C7 1.345(5) . ?
C3 C4 1.517(5) . ?
C4 F1 1.350(4) . ?
C4 F2 1.353(4) . ?
C4 C5 1.530(5) . ?
C5 F3 1.333(4) . ?
C5 F4 1.358(4) . ?
C5 C6 1.531(5) . ?
C6 F6 1.351(4) . ?
C6 F5 1.362(4) . ?
C6 C7 1.498(5) . ?
C7 C8 1.465(4) . ?
C8 C9 1.367(5) . ?
C8 N2 1.394(4) . ?
C9 C11 1.496(4) . ?
C9 S2 1.714(3) . ?
C12 N1 1.311(4) . ?
C12 C13 1.459(5) . ?
C12 S1 1.742(3) . ?
C13 C18 1.391(5) . ?
C13 C14 1.396(5) . ?
C14 C15 1.371(5) . ?
C15 C16 1.388(5) . ?
C16 C17 1.378(6) . ?
C17 C18 1.385(5) . ?
C19 N2 1.310(4) . ?
C19 C20 1.477(4) . ?
C19 S2 1.731(3) . ?
C20 C25 1.381(5) . ?
C20 C21 1.390(4) . ?
C21 C22 1.383(5) . ?
C22 C23 1.373(5) . ?
C23 C24 1.394(5) . ?
C24 C25 1.378(5) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 16045310
