#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/05/7100595.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_7100595
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 O2'
_chemical_formula_weight         490.40
_chemical_name_common
1,2-bis(5-methyl-2-phenyl-4-oxazolyl)perfluorocyclopentene
_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                90.00
_cell_angle_beta                 95.773(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.618(3)
_cell_length_b                   17.791(5)
_cell_length_c                   10.274(3)
_cell_measurement_temperature    153(2)
_cell_volume                     2112.8(10)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.542
_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               7100595
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
F6 F 0.74367(7) 1.17718(5) 0.62205(8) 0.0263(2) Uani 1 1 d . . .
F5 F 0.87512(7) 1.20794(4) 0.77850(8) 0.0265(2) Uani 1 1 d . . .
O1 O 0.83368(8) 0.82220(5) 0.81431(9) 0.0196(2) Uani 1 1 d . . .
F3 F 0.75200(9) 1.16661(5) 0.95663(9) 0.0379(2) Uani 1 1 d . . .
F1 F 0.66765(9) 1.03488(5) 0.95923(9) 0.0364(2) Uani 1 1 d . . .
F2 F 0.58085(8) 1.04432(5) 0.76286(10) 0.0373(2) Uani 1 1 d . . .
O2 O 1.11477(8) 1.07301(5) 0.56989(9) 0.0205(2) Uani 1 1 d . . .
F4 F 0.61009(8) 1.18581(5) 0.80579(11) 0.0404(3) Uani 1 1 d . . .
N12 N 1.02929(10) 1.00412(6) 0.71367(11) 0.0187(2) Uani 1 1 d . . .
C11 C 0.95887(11) 1.06575(7) 0.67432(12) 0.0176(3) Uani 1 1 d . . .
C1 C 0.85761(12) 0.89391(7) 0.86074(13) 0.0200(3) Uani 1 1 d . . .
C23 C 1.31026(12) 0.97753(8) 0.57575(13) 0.0210(3) Uani 1 1 d . . .
N3 N 0.72784(10) 0.90141(6) 0.68356(11) 0.0186(2) Uani 1 1 d . . .
C2 C 0.79467(12) 0.94186(7) 0.78028(13) 0.0183(3) Uani 1 1 d . . .
C22 C 1.22180(11) 0.96370(8) 0.65549(12) 0.0184(3) Uani 1 1 d . . .
C4 C 0.75453(11) 0.83181(8) 0.70800(12) 0.0178(3) Uani 1 1 d . . .
C14 C 0.94085(14) 0.90114(9) 0.97880(15) 0.0270(3) Uani 1 1 d . . .
C13 C 1.11935(12) 1.01142(7) 0.65022(12) 0.0180(3) Uani 1 1 d . . .
C17 C 0.64030(12) 0.77699(8) 0.51761(13) 0.0217(3) Uani 1 1 d . . .
C16 C 0.70737(11) 0.76558(8) 0.63646(13) 0.0191(3) Uani 1 1 d . . .
C24 C 1.40597(12) 0.93068(8) 0.58412(14) 0.0238(3) Uani 1 1 d . . .
C27 C 1.23106(12) 0.90347(8) 0.74348(14) 0.0224(3) Uani 1 1 d . . .
C8 C 0.79684(12) 1.15393(8) 0.73913(13) 0.0196(3) Uani 1 1 d . . .
C18 C 0.58812(13) 0.71627(9) 0.45066(14) 0.0249(3) Uani 1 1 d . . .
C9 C 0.84986(11) 1.07703(7) 0.73042(12) 0.0177(3) Uani 1 1 d . . .
C10 C 1.01163(12) 1.10769(8) 0.58633(13) 0.0201(3) Uani 1 1 d . . .
C26 C 1.32740(13) 0.85762(8) 0.75121(14) 0.0238(3) Uani 1 1 d . . .
C15 C 0.98717(15) 1.17638(9) 0.50587(16) 0.0273(3) Uani 1 1 d . . .
C25 C 1.41510(12) 0.87088(8) 0.67132(14) 0.0233(3) Uani 1 1 d . . .
C21 C 0.72332(13) 0.69278(8) 0.68633(14) 0.0240(3) Uani 1 1 d . . .
C6 C 0.68129(12) 1.05959(8) 0.83701(14) 0.0238(3) Uani 1 1 d . . .
C5 C 0.78415(12) 1.02465(8) 0.78248(12) 0.0187(3) Uani 1 1 d . . .
C7 C 0.70532(13) 1.14478(8) 0.83704(14) 0.0241(3) Uani 1 1 d . . .
C20 C 0.67053(14) 0.63237(8) 0.61807(15) 0.0277(3) Uani 1 1 d . . .
C19 C 0.60256(13) 0.64402(9) 0.50053(15) 0.0267(3) Uani 1 1 d . . .
H26 H 1.3363(14) 0.8158(10) 0.8120(17) 0.024(4) Uiso 1 1 d . . .
H23 H 1.3028(14) 1.0176(10) 0.5148(17) 0.024(4) Uiso 1 1 d . . .
H25 H 1.4827(15) 0.8379(10) 0.6757(17) 0.029(4) Uiso 1 1 d . . .
H27 H 1.1675(15) 0.8944(10) 0.7962(17) 0.029(4) Uiso 1 1 d . . .
H17 H 0.6307(14) 0.8282(10) 0.4835(16) 0.025(4) Uiso 1 1 d . . .
H24 H 1.4667(16) 0.9385(10) 0.5305(17) 0.031(5) Uiso 1 1 d . . .
H18 H 0.5419(14) 0.7255(9) 0.3701(17) 0.024(4) Uiso 1 1 d . . .
H21 H 0.7693(15) 0.6850(10) 0.7690(18) 0.028(4) Uiso 1 1 d . . .
H20 H 0.6826(15) 0.5827(11) 0.6534(18) 0.035(5) Uiso 1 1 d . . .
H14A H 0.9347(17) 0.9500(12) 1.021(2) 0.046(6) Uiso 1 1 d . . .
H14B H 1.0198(18) 0.8968(11) 0.9582(19) 0.039(5) Uiso 1 1 d . . .
H15C H 0.910(2) 1.1932(12) 0.506(2) 0.050(6) Uiso 1 1 d . . .
H14C H 0.9260(17) 0.8626(12) 1.045(2) 0.045(5) Uiso 1 1 d . . .
H19 H 0.5631(14) 0.6027(10) 0.4540(17) 0.027(4) Uiso 1 1 d . . .
H15A H 1.001(2) 1.1660(13) 0.415(2) 0.061(7) Uiso 1 1 d . . .
H15B H 1.036(2) 1.2155(15) 0.535(2) 0.067(7) Uiso 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
F6 C8 1.3602(16) . ?
F5 C8 1.3566(16) . ?
O1 C4 1.3660(16) . ?
O1 C1 1.3806(16) . ?
F3 C7 1.3492(18) . ?
F1 C6 1.3546(17) . ?
F2 C6 1.3553(18) . ?
O2 C13 1.3696(16) . ?
O2 C10 1.3733(17) . ?
F4 C7 1.3375(17) . ?
N12 C13 1.2938(18) . ?
N12 C11 1.4030(17) . ?
C11 C10 1.3642(19) . ?
C11 C9 1.4571(19) . ?
C1 C2 1.3506(19) . ?
C1 C14 1.479(2) . ?
C23 C24 1.385(2) . ?
C23 C22 1.3991(19) . ?
N3 C4 1.2948(18) . ?
N3 C2 1.3975(17) . ?
C2 C5 1.4783(19) . ?
C22 C27 1.3991(19) . ?
C22 C13 1.4586(19) . ?
C4 C16 1.4655(19) . ?
C17 C18 1.387(2) . ?
C17 C16 1.3957(19) . ?
C16 C21 1.398(2) . ?
C24 C25 1.388(2) . ?
C27 C26 1.381(2) . ?
C8 C9 1.5067(19) . ?
C8 C7 1.544(2) . ?
C18 C19 1.388(2) . ?
C9 C5 1.349(2) . ?
C10 C15 1.487(2) . ?
C26 C25 1.391(2) . ?
C21 C20 1.392(2) . ?
C6 C5 1.5044(19) . ?
C6 C7 1.541(2) . ?
C20 C19 1.390(2) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21150222
