#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:32:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180107 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/05/7100594.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_7100594
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            'C50 H32 F12 N4 O2 S2'
_chemical_formula_weight         1012.92
_chemical_name_common
'Mixed crystal of dioxazolylethene and dithiazolylethene'
_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                 102.302(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.202(2)
_cell_length_b                   25.771(7)
_cell_length_c                   12.589(4)
_cell_measurement_temperature    123(2)
_cell_volume                     2282.7(11)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.474
_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               7100594
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 0.2842(5) 0.10363(13) 0.8973(3) 0.0286(9) Uani 1 1 d . . .
C2 C 0.4378(5) 0.09832(13) 0.8500(3) 0.0254(8) Uani 1 1 d . A .
C4 C 0.5778(5) 0.07426(13) 1.0153(3) 0.0255(8) Uani 1 1 d . . .
C5 C 0.4316(5) 0.10793(14) 0.7348(3) 0.0272(8) Uani 1 1 d . . .
C6 C 0.5245(5) 0.07269(14) 0.6681(3) 0.0317(9) Uani 1 1 d . A .
C7 C 0.4149(6) 0.08172(16) 0.5516(3) 0.0405(10) Uani 1 1 d . . .
C8 C 0.3405(5) 0.13752(15) 0.5548(3) 0.0327(9) Uani 1 1 d . A .
C9 C 0.3442(5) 0.14729(14) 0.6727(3) 0.0286(9) Uani 1 1 d . A .
C10 C 0.3609(5) 0.22531(14) 0.7937(3) 0.0288(9) Uani 1 1 d . . .
C11 C 0.2690(5) 0.19539(14) 0.7098(3) 0.0275(8) Uani 1 1 d . A .
C13 C 0.0465(5) 0.25485(14) 0.7059(3) 0.0302(9) Uani 1 1 d . . .
C14 C 0.0837(5) 0.11867(14) 0.8508(3) 0.0386(10) Uani 1 1 d . A .
H14A H 0.0679 0.1551 0.8616 0.058 Uiso 1 1 calc R . .
H14B H 0.0003 0.0995 0.8864 0.058 Uiso 1 1 calc R . .
H14C H 0.0536 0.1111 0.7744 0.058 Uiso 1 1 calc R . .
C15 C 0.5539(5) 0.21985(15) 0.8661(3) 0.0377(10) Uani 1 1 d . A .
H15A H 0.5428 0.2028 0.9323 0.057 Uiso 1 1 calc R . .
H15B H 0.6090 0.2536 0.8825 0.057 Uiso 1 1 calc R . .
H15C H 0.6337 0.1996 0.8299 0.057 Uiso 1 1 calc R . .
C16 C 0.7200(5) 0.05696(12) 1.1093(3) 0.0233(8) Uani 1 1 d . A .
C17 C 0.8864(5) 0.03411(13) 1.0936(3) 0.0269(8) Uani 1 1 d . . .
H17 H 0.9063 0.0304 1.0233 0.032 Uiso 1 1 calc R A .
C18 C 1.0220(5) 0.01685(13) 1.1800(3) 0.0319(9) Uani 1 1 d . A .
H18 H 1.1320 0.0012 1.1679 0.038 Uiso 1 1 calc R . .
C19 C 0.9961(5) 0.02264(14) 1.2848(3) 0.0337(9) Uani 1 1 d . . .
H19 H 1.0875 0.0105 1.3432 0.040 Uiso 1 1 calc R A .
C20 C 0.8356(6) 0.04636(16) 1.3026(3) 0.0427(11) Uani 1 1 d . A .
H20 H 0.8193 0.0511 1.3732 0.051 Uiso 1 1 calc R . .
C21 C 0.6967(5) 0.06340(15) 1.2152(3) 0.0353(9) Uani 1 1 d . . .
H21 H 0.5874 0.0792 1.2278 0.042 Uiso 1 1 calc R A .
C22 C -0.1372(6) 0.28091(14) 0.6777(3) 0.0334(9) Uani 1 1 d . A .
C23 C -0.2699(5) 0.26356(15) 0.5886(3) 0.0398(10) Uani 1 1 d . . .
H23 H -0.2389 0.2365 0.5467 0.048 Uiso 1 1 calc R A .
C24 C -0.4471(6) 0.28590(17) 0.5612(4) 0.0519(12) Uani 1 1 d . A .
H24 H -0.5334 0.2737 0.5006 0.062 Uiso 1 1 calc R . .
C25 C -0.4988(7) 0.32495(19) 0.6196(5) 0.0628(14) Uani 1 1 d . . .
H25 H -0.6195 0.3394 0.5994 0.075 Uiso 1 1 calc R A .
C26 C -0.3744(7) 0.34316(16) 0.7081(4) 0.0536(13) Uani 1 1 d . A .
H26 H -0.4104 0.3701 0.7485 0.064 Uiso 1 1 calc R . .
C27 C -0.1896(7) 0.32140(15) 0.7396(3) 0.0517(13) Uani 1 1 d . . .
H27 H -0.1045 0.3339 0.8004 0.062 Uiso 1 1 calc R A .
F1 F 0.7108(3) 0.08500(9) 0.67536(17) 0.0437(6) Uani 1 1 d . . .
F2 F 0.5254(3) 0.02199(8) 0.69546(18) 0.0458(6) Uani 1 1 d . . .
F3 F 0.5151(4) 0.07415(10) 0.47538(19) 0.0639(8) Uani 1 1 d . A .
F4 F 0.2664(3) 0.04852(9) 0.52978(18) 0.0584(7) Uani 1 1 d . A .
F5 F 0.4545(4) 0.17061(9) 0.51486(18) 0.0567(7) Uani 1 1 d . . .
F6 F 0.1678(3) 0.14202(9) 0.48962(17) 0.0529(7) Uani 1 1 d . . .
N3 N 0.6039(4) 0.08086(10) 0.9172(2) 0.0268(7) Uani 1 1 d . A .
N12 N 0.0901(4) 0.21268(11) 0.6590(2) 0.0296(7) Uani 1 1 d . A .
S1 S 0.34510(18) 0.08778(4) 1.03224(10) 0.0257(4) Uiso 0.846(5) 1 d P A 1
S2 S 0.22172(17) 0.27834(6) 0.81159(10) 0.0306(4) Uiso 0.846(5) 1 d P A 1
O1 O 0.418(4) 0.0797(9) 1.004(2) 0.063(6) Uiso 0.154(5) 1 d P A 2
O2 O 0.215(3) 0.2536(12) 0.789(2) 0.068(7) Uiso 0.154(5) 1 d P A 2
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 1.370(5) . ?
C1 C14 1.489(5) . ?
C1 O1 1.60(2) . ?
C1 S1 1.711(4) . ?
C2 N3 1.385(4) . ?
C2 C5 1.462(5) . ?
C4 O1 1.14(3) . ?
C4 N3 1.300(4) . ?
C4 C16 1.460(5) . ?
C4 S1 1.769(4) . ?
C5 C9 1.351(5) . ?
C5 C6 1.489(5) . ?
C6 F2 1.351(4) . ?
C6 F1 1.363(4) . ?
C6 C7 1.528(5) . ?
C7 F3 1.332(4) . ?
C7 F4 1.352(4) . ?
C7 C8 1.538(5) . ?
C8 F6 1.341(4) . ?
C8 F5 1.353(4) . ?
C8 C9 1.500(5) . ?
C9 C11 1.468(5) . ?
C10 O2 1.27(3) . ?
C10 C11 1.360(5) . ?
C10 C15 1.498(5) . ?
C10 S2 1.738(4) . ?
C11 N12 1.384(4) . ?
C11 O2 1.89(3) . ?
C13 N12 1.307(4) . ?
C13 O2 1.42(2) . ?
C13 C22 1.458(5) . ?
C13 S2 1.736(4) . ?
C16 C17 1.387(5) . ?
C16 C21 1.388(5) . ?
C17 C18 1.373(5) . ?
C18 C19 1.379(5) . ?
C19 C20 1.367(5) . ?
C20 C21 1.391(5) . ?
C22 C23 1.384(5) . ?
C22 C27 1.401(5) . ?
C23 C24 1.375(5) . ?
C24 C25 1.345(6) . ?
C25 C26 1.356(6) . ?
C26 C27 1.421(6) . ?
