#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/04/4020411.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_4020411
loop_
_publ_author_name
'Hyunbong Choi'
'Hyowon Lee'
'Youngjin Kang'
'Eunkyoung Kim'
'Sang Ook Kang'
'Jaejung Ko'
_publ_section_title
;
 Photochromism and Electrical Transport Characteristics
 of a Dyad and a Polymer with Diarylethene and Quinoline Units
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8291
_journal_page_last               8297
_journal_paper_doi               10.1021/jo050710t
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C46 H28 F6 N2 O S2'
_chemical_formula_weight         802.82
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                109.7560(10)
_cell_angle_beta                 105.9810(10)
_cell_angle_gamma                102.121(2)
_cell_formula_units_Z            2
_cell_length_a                   11.5153(8)
_cell_length_b                   13.6718(10)
_cell_length_c                   15.2276(11)
_cell_measurement_temperature    233(2)
_cell_volume                     2043.8(3)
_diffrn_ambient_temperature      233(2)
_exptl_crystal_density_diffrn    1.305
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4020411
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.62511(13) 0.06850(12) 0.44698(12) 0.0486(5) Uani 1 1 d . . .
S2 S 0.31468(13) 0.05171(12) 0.28842(12) 0.0496(5) Uani 1 1 d . . .
F1 F 0.8438(4) 0.4443(3) 0.3910(4) 0.0816(13) Uani 1 1 d . . .
F2 F 0.8591(4) 0.5094(3) 0.5442(3) 0.0769(12) Uani 1 1 d . . .
F3 F 0.7497(4) 0.6008(3) 0.3950(4) 0.0865(14) Uani 1 1 d . A .
F4 F 0.6826(4) 0.5926(3) 0.5096(4) 0.0852(13) Uani 1 1 d . A .
F5 F 0.5549(4) 0.4350(3) 0.2544(3) 0.0844(13) Uani 1 1 d . . .
F6 F 0.4695(4) 0.4925(3) 0.3624(4) 0.0901(15) Uani 1 1 d . . .
N1 N 0.8403(4) 0.0154(3) 0.5451(3) 0.0401(11) Uani 1 1 d . A .
N2 N 0.0507(4) -0.0222(4) 0.1464(4) 0.0472(12) Uani 1 1 d . A .
C1 C 0.9294(5) -0.0230(4) 0.5896(4) 0.0387(12) Uani 1 1 d . . .
C2 C 0.8882(6) -0.1363(4) 0.5700(4) 0.0462(14) Uani 1 1 d . . .
H2B H 0.8034 -0.1813 0.5273 0.055 Uiso 1 1 calc R . .
C3 C 0.9710(6) -0.1799(5) 0.6128(5) 0.0538(16) Uani 1 1 d . . .
H3A H 0.9435 -0.2551 0.5994 0.065 Uiso 1 1 calc R . .
C4 C 1.0975(6) -0.1126(5) 0.6771(5) 0.0516(15) Uani 1 1 d . . .
H4A H 1.1534 -0.1438 0.7067 0.062 Uiso 1 1 calc R . .
C5 C 1.1419(5) -0.0038(5) 0.6978(4) 0.0437(14) Uani 1 1 d . . .
H5A H 1.2271 0.0394 0.7412 0.052 Uiso 1 1 calc R . .
C6 C 1.0584(5) 0.0440(4) 0.6533(4) 0.0374(12) Uani 1 1 d . . .
C7 C 1.0977(5) 0.1578(4) 0.6700(4) 0.0376(12) Uani 1 1 d . . .
C8 C 1.0060(5) 0.1939(4) 0.6246(4) 0.0418(13) Uani 1 1 d . A .
H8A H 1.0279 0.2681 0.6344 0.050 Uiso 1 1 calc R . .
C9 C 0.8797(5) 0.1217(4) 0.5636(4) 0.0406(13) Uani 1 1 d . . .
C10 C 1.2307(5) 0.2336(4) 0.7292(4) 0.0409(13) Uani 1 1 d . . .
C11 C 1.3317(5) 0.2078(5) 0.7053(5) 0.0494(15) Uani 1 1 d . . .
H11A H 1.3159 0.1400 0.6524 0.059 Uiso 1 1 calc R . .
C12 C 1.4552(6) 0.2812(6) 0.7589(5) 0.0631(18) Uani 1 1 d . . .
H12A H 1.5232 0.2633 0.7425 0.076 Uiso 1 1 calc R . .
C13 C 1.4789(7) 0.3800(6) 0.8359(6) 0.067(2) Uani 1 1 d . . .
H13A H 1.5633 0.4296 0.8723 0.080 Uiso 1 1 calc R . .
C14 C 1.3811(7) 0.4070(6) 0.8601(5) 0.070(2) Uani 1 1 d . . .
H14A H 1.3980 0.4753 0.9128 0.084 Uiso 1 1 calc R . .
C15 C 1.2567(6) 0.3342(5) 0.8073(4) 0.0530(16) Uani 1 1 d . . .
H15A H 1.1895 0.3530 0.8245 0.064 Uiso 1 1 calc R . .
C16 C 0.7825(5) 0.1588(4) 0.5137(5) 0.0450(14) Uani 1 1 d . A .
C17 C 0.8015(5) 0.2587(5) 0.5101(5) 0.0547(17) Uani 1 1 d . . .
H17A H 0.8820 0.3148 0.5420 0.066 Uiso 1 1 calc R A .
C18 C 0.6885(5) 0.2709(4) 0.4535(5) 0.0533(17) Uani 1 1 d . A .
C19 C 0.6748(5) 0.3536(4) 0.4256(4) 0.0438(14) Uani 1 1 d . . .
C20 C 0.7717(6) 0.4586(5) 0.4495(5) 0.0513(15) Uani 1 1 d . A .
C21 C 0.6934(6) 0.5292(5) 0.4233(5) 0.0547(16) Uani 1 1 d . . .
C22 C 0.5619(6) 0.4500(5) 0.3497(5) 0.0520(16) Uani 1 1 d . A .
C23 C 0.5515(5) 0.3465(4) 0.3630(4) 0.0429(13) Uani 1 1 d . A .
C24 C 0.4498(5) 0.2539(5) 0.3216(5) 0.0486(15) Uani 1 1 d . . .
C25 C 0.3202(5) 0.2318(5) 0.2616(5) 0.0543(16) Uani 1 1 d . A .
H25A H 0.2928 0.2831 0.2405 0.065 Uiso 1 1 calc R . .
C26 C 0.2394(5) 0.1302(5) 0.2372(5) 0.0497(15) Uani 1 1 d . A .
C27 C 0.4782(10) 0.1470(10) 0.3243(12) 0.041(3) Uani 0.72(4) 1 d P A 1
C28 C 0.5672(7) 0.1798(8) 0.4333(13) 0.038(4) Uani 0.72(4) 1 d P A 1
C27' C 0.457(3) 0.176(2) 0.372(3) 0.043(11) Uani 0.28(4) 1 d P A 2
C28' C 0.581(2) 0.155(2) 0.370(3) 0.042(12) Uani 0.28(4) 1 d P A 2
C29 C 0.1033(5) 0.0839(5) 0.1760(4) 0.0476(14) Uani 1 1 d . . .
C30 C 0.0329(5) 0.1510(5) 0.1519(5) 0.0518(15) Uani 1 1 d . A .
H30A H 0.0759 0.2267 0.1748 0.062 Uiso 1 1 calc R . .
C31 C -0.0946(5) 0.1088(5) 0.0969(4) 0.0485(14) Uani 1 1 d . . .
C32 C -0.1552(6) -0.0058(5) 0.0638(4) 0.0530(16) Uani 1 1 d . A .
C33 C -0.2884(6) -0.0622(6) 0.0119(5) 0.069(2) Uani 1 1 d . . .
H33A H -0.3421 -0.0220 -0.0027 0.083 Uiso 1 1 calc R A .
C34 C -0.3418(7) -0.1722(7) -0.0176(6) 0.084(2) Uani 1 1 d . A .
H34A H -0.4310 -0.2065 -0.0517 0.101 Uiso 1 1 calc R . .
C35 C -0.2655(7) -0.2343(6) 0.0023(6) 0.079(2) Uani 1 1 d . . .
H35A H -0.3021 -0.3110 -0.0208 0.095 Uiso 1 1 calc R A .
C36 C -0.1333(7) -0.1818(6) 0.0573(5) 0.0669(19) Uani 1 1 d . A .
H36A H -0.0815 -0.2231 0.0727 0.080 Uiso 1 1 calc R . .
C37 C -0.0779(6) -0.0677(5) 0.0896(4) 0.0510(15) Uani 1 1 d . . .
C38 C -0.1690(6) 0.1799(5) 0.0745(5) 0.0552(16) Uani 1 1 d . A .
C39 C -0.2352(7) 0.1597(6) -0.0247(5) 0.074(2) Uani 1 1 d . . .
H39A H -0.2302 0.1024 -0.0776 0.089 Uiso 1 1 calc R A .
C40 C -0.3078(8) 0.2226(7) -0.0461(7) 0.090(3) Uani 1 1 d . A .
H40A H -0.3535 0.2070 -0.1135 0.108 Uiso 1 1 calc R . .
C41 C -0.3139(9) 0.3059(9) 0.0282(8) 0.100(3) Uani 1 1 d . . .
H41A H -0.3652 0.3475 0.0125 0.120 Uiso 1 1 calc R A .
C42 C -0.2453(9) 0.3315(7) 0.1282(7) 0.091(3) Uani 1 1 d . A .
H42A H -0.2485 0.3912 0.1801 0.109 Uiso 1 1 calc R . .
C43 C -0.1723(7) 0.2685(6) 0.1514(6) 0.070(2) Uani 1 1 d . . .
H43A H -0.1251 0.2858 0.2189 0.084 Uiso 1 1 calc R A .
C44 C 0.5435(7) 0.1024(6) 0.2500(5) 0.0616(17) Uani 1 1 d . . .
H44A H 0.4867 0.0824 0.1818 0.074 Uiso 1 1 calc R A 1
H44B H 0.5617 0.0379 0.2551 0.074 Uiso 1 1 calc R A 1
H44C H 0.6229 0.1590 0.2668 0.074 Uiso 1 1 calc R A 1
C45 C 0.4953(7) 0.2193(6) 0.5060(5) 0.0678(19) Uani 1 1 d . . .
H45A H 0.5505 0.2397 0.5749 0.081 Uiso 1 1 calc R A 1
H45B H 0.4174 0.1599 0.4872 0.081 Uiso 1 1 calc R A 1
H45C H 0.4738 0.2825 0.5008 0.081 Uiso 1 1 calc R A 1
C50 C 0.060(3) 0.565(3) 0.200(3) 0.207(17) Uani 0.50 1 d PD B 1
O50 O 0.173(4) 0.541(3) 0.250(2) 0.15(3) Uani 0.20(2) 1 d PD B 1
O50' O 0.168(5) 0.630(3) 0.187(4) 0.25(3) Uani 0.30(2) 1 d PD B 1
C51 C 0.150(3) 0.484(3) 0.099(2) 0.203(18) Uani 0.50 1 d P C 2
O51 O 0.170(2) 0.458(2) 0.181(2) 0.220(11) Uani 0.50 1 d P C 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
S1 C16 1.744(6) . ?
S1 C28 1.834(7) . ?
S1 C28' 1.97(3) . ?
S2 C26 1.759(6) . ?
S2 C27' 1.85(2) . ?
S2 C27 1.860(10) . ?
F1 C20 1.371(7) . ?
F2 C20 1.343(7) . ?
F3 C21 1.318(7) . ?
F4 C21 1.363(8) . ?
F5 C22 1.373(7) . ?
F6 C22 1.342(7) . ?
N1 C9 1.331(7) . ?
N1 C1 1.369(6) . ?
N2 C29 1.309(7) . ?
N2 C37 1.368(7) . ?
C1 C2 1.419(7) . ?
C1 C6 1.421(7) . ?
C2 C3 1.360(8) . ?
C3 C4 1.404(8) . ?
C4 C5 1.359(8) . ?
C5 C6 1.420(7) . ?
C6 C7 1.437(7) . ?
C7 C8 1.372(7) . ?
C7 C10 1.474(7) . ?
C8 C9 1.409(8) . ?
C9 C16 1.455(7) . ?
C10 C15 1.385(8) . ?
C10 C11 1.390(8) . ?
C11 C12 1.380(9) . ?
C12 C13 1.368(10) . ?
C13 C14 1.361(10) . ?
C14 C15 1.384(9) . ?
C16 C17 1.360(8) . ?
C17 C18 1.426(8) . ?
C18 C19 1.359(7) . ?
C18 C28 1.539(10) . ?
C18 C28' 1.61(3) . ?
C19 C23 1.437(7) . ?
C19 C20 1.479(8) . ?
C20 C21 1.528(8) . ?
C21 C22 1.509(9) . ?
C22 C23 1.482(7) . ?
C23 C24 1.343(8) . ?
C24 C25 1.423(8) . ?
C24 C27' 1.51(3) . ?
C24 C27 1.575(12) . ?
C25 C26 1.361(8) . ?
C26 C29 1.452(8) . ?
C27 C28 1.54(2) . ?
C27 C44 1.55(2) . ?
C28 C45 1.579(19) . ?
C27' C28' 1.51(7) . ?
C29 C30 1.417(8) . ?
C30 C31 1.353(8) . ?
C31 C32 1.418(9) . ?
C31 C38 1.486(8) . ?
C32 C33 1.413(9) . ?
C32 C37 1.417(8) . ?
C33 C34 1.358(10) . ?
C34 C35 1.388(11) . ?
C35 C36 1.402(10) . ?
C36 C37 1.405(9) . ?
C38 C43 1.387(9) . ?
C38 C39 1.391(9) . ?
C39 C40 1.374(10) . ?
C40 C41 1.337(12) . ?
C41 C42 1.389(12) . ?
C42 C43 1.385(10) . ?
C50 O50' 1.468(10) . ?
C50 O50 1.478(10) . ?
C51 O51 1.39(4) . ?
