#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/04/4020410.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_4020410
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            'C45 H28 F6 N2 S2'
_chemical_formula_weight         774.81
_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                91.735(2)
_cell_angle_beta                 99.010(2)
_cell_angle_gamma                104.966(2)
_cell_formula_units_Z            2
_cell_length_a                   11.9781(11)
_cell_length_b                   12.6453(11)
_cell_length_c                   12.7470(11)
_cell_measurement_temperature    223(2)
_cell_volume                     1837.2(3)
_diffrn_ambient_temperature      223(2)
_exptl_crystal_density_diffrn    1.401
_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               4020410
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 0.30897(4) 0.66092(4) 0.10608(4) 0.03424(14) Uani 1 1 d . . .
S2 S 0.62511(5) 0.91481(5) 0.46272(4) 0.03727(15) Uani 1 1 d . . .
F1 F 0.15555(10) 1.01563(10) 0.10353(11) 0.0457(3) Uani 1 1 d . . .
F2 F 0.29195(11) 1.05007(10) 0.00711(10) 0.0450(3) Uani 1 1 d . . .
F3 F 0.25731(12) 1.18132(11) 0.23600(12) 0.0561(4) Uani 1 1 d . . .
F4 F 0.33260(11) 1.24409(10) 0.09860(12) 0.0554(4) Uani 1 1 d . . .
F5 F 0.47416(12) 1.22157(10) 0.31977(10) 0.0516(4) Uani 1 1 d . . .
F6 F 0.52911(10) 1.20185(10) 0.16767(11) 0.0484(3) Uani 1 1 d . . .
N1 N 0.10467(14) 0.48807(13) 0.11990(13) 0.0325(4) Uani 1 1 d . . .
N2 N 0.86151(15) 1.02942(14) 0.55561(14) 0.0357(4) Uani 1 1 d . . .
C1 C 0.33801(16) 0.97712(16) 0.17198(16) 0.0283(4) Uani 1 1 d . . .
C2 C 0.43306(17) 1.03882(16) 0.23936(16) 0.0299(5) Uani 1 1 d . . .
C3 C 0.30218(16) 0.85768(16) 0.14882(15) 0.0285(4) Uani 1 1 d . . .
C4 C 0.18836(17) 0.78910(16) 0.15408(16) 0.0307(5) Uani 1 1 d . . .
H4 H 0.1261 0.8162 0.1692 0.037 Uiso 1 1 calc R . .
C5 C 0.17918(17) 0.68029(16) 0.13485(16) 0.0302(5) Uani 1 1 d . . .
C6 C 0.37709(17) 0.79923(17) 0.12165(16) 0.0320(5) Uani 1 1 d . . .
C7 C 0.50136(18) 0.84063(19) 0.10548(19) 0.0444(6) Uani 1 1 d . . .
H7A H 0.5142 0.9145 0.0823 0.067 Uiso 1 1 calc R . .
H7B H 0.5169 0.7930 0.0517 0.067 Uiso 1 1 calc R . .
H7C H 0.5536 0.8412 0.1719 0.067 Uiso 1 1 calc R . .
C8 C 0.08179(17) 0.58355(16) 0.13716(16) 0.0310(5) Uani 1 1 d . . .
C9 C -0.02778(17) 0.59255(16) 0.15923(16) 0.0323(5) Uani 1 1 d . . .
H9 H -0.0403 0.6622 0.1694 0.039 Uiso 1 1 calc R . .
C10 C -0.11552(17) 0.50032(16) 0.16577(16) 0.0309(5) Uani 1 1 d . . .
C11 C -0.09307(17) 0.39548(16) 0.14884(16) 0.0301(5) Uani 1 1 d . . .
C12 C 0.01879(17) 0.39504(16) 0.12550(16) 0.0310(5) Uani 1 1 d . . .
C13 C -0.17726(18) 0.29403(17) 0.15017(16) 0.0342(5) Uani 1 1 d . . .
H13 H -0.2519 0.2933 0.1649 0.041 Uiso 1 1 calc R . .
C14 C -0.1514(2) 0.19742(17) 0.13039(17) 0.0395(5) Uani 1 1 d . . .
H14 H -0.2083 0.1307 0.1314 0.047 Uiso 1 1 calc R . .
C15 C -0.0402(2) 0.19686(18) 0.10853(18) 0.0412(5) Uani 1 1 d . . .
H15 H -0.0229 0.1297 0.0956 0.049 Uiso 1 1 calc R . .
C16 C 0.04321(19) 0.29342(17) 0.10587(18) 0.0381(5) Uani 1 1 d . . .
H16 H 0.1173 0.2921 0.0909 0.046 Uiso 1 1 calc R . .
C17 C -0.23148(17) 0.50845(16) 0.18814(18) 0.0346(5) Uani 1 1 d . . .
C18 C -0.30443(19) 0.54857(18) 0.1136(2) 0.0433(6) Uani 1 1 d . . .
H18 H -0.2808 0.5700 0.0488 0.052 Uiso 1 1 calc R . .
C19 C -0.4121(2) 0.5572(2) 0.1344(2) 0.0582(7) Uani 1 1 d . . .
H19 H -0.4614 0.5841 0.0834 0.070 Uiso 1 1 calc R . .
C20 C -0.4471(2) 0.5266(2) 0.2290(3) 0.0640(8) Uani 1 1 d . . .
H20 H -0.5201 0.5327 0.2427 0.077 Uiso 1 1 calc R . .
C21 C -0.3758(2) 0.4870(2) 0.3038(2) 0.0576(7) Uani 1 1 d . . .
H21 H -0.3996 0.4665 0.3687 0.069 Uiso 1 1 calc R . .
C22 C -0.2683(2) 0.47753(19) 0.2832(2) 0.0458(6) Uani 1 1 d . . .
H22 H -0.2199 0.4498 0.3343 0.055 Uiso 1 1 calc R . .
C23 C 0.27363(16) 1.04889(17) 0.11003(17) 0.0322(5) Uani 1 1 d . . .
C24 C 0.32497(19) 1.16357(17) 0.16608(18) 0.0376(5) Uani 1 1 d . . .
C25 C 0.44387(18) 1.15867(17) 0.22657(17) 0.0358(5) Uani 1 1 d . . .
C26 C 0.52108(17) 1.00618(16) 0.31539(16) 0.0299(5) Uani 1 1 d . . .
C27 C 0.64133(17) 1.06960(17) 0.33839(16) 0.0329(5) Uani 1 1 d . . .
H27 H 0.6709 1.1325 0.3033 0.040 Uiso 1 1 calc R . .
C28 C 0.70825(17) 1.03050(17) 0.41534(16) 0.0328(5) Uani 1 1 d . . .
C29 C 0.49964(18) 0.91897(17) 0.37861(16) 0.0330(5) Uani 1 1 d . . .
C30 C 0.38766(19) 0.83588(18) 0.38752(17) 0.0409(5) Uani 1 1 d . . .
H30A H 0.3227 0.8688 0.3727 0.061 Uiso 1 1 calc R . .
H30B H 0.3923 0.8113 0.4590 0.061 Uiso 1 1 calc R . .
H30C H 0.3755 0.7737 0.3366 0.061 Uiso 1 1 calc R . .
C31 C 0.82960(18) 1.07731(17) 0.46904(16) 0.0327(5) Uani 1 1 d . . .
C32 C 0.90394(18) 1.16919(17) 0.43270(17) 0.0351(5) Uani 1 1 d . . .
H32 H 0.8777 1.1985 0.3696 0.042 Uiso 1 1 calc R . .
C33 C 1.01426(18) 1.21622(17) 0.48864(16) 0.0332(5) Uani 1 1 d . . .
C34 C 1.04919(18) 1.17091(17) 0.58592(16) 0.0323(5) Uani 1 1 d . . .
C35 C 0.97015(18) 1.07583(17) 0.61434(16) 0.0339(5) Uani 1 1 d . . .
C36 C 1.15569(18) 1.21711(17) 0.65705(17) 0.0376(5) Uani 1 1 d . . .
H36 H 1.2088 1.2805 0.6402 0.045 Uiso 1 1 calc R . .
C37 C 1.1817(2) 1.17057(19) 0.74931(19) 0.0443(6) Uani 1 1 d . . .
H37 H 1.2518 1.2031 0.7964 0.053 Uiso 1 1 calc R . .
C38 C 1.1051(2) 1.07477(19) 0.77498(18) 0.0457(6) Uani 1 1 d . . .
H38 H 1.1250 1.0427 0.8384 0.055 Uiso 1 1 calc R . .
C39 C 1.00198(19) 1.02763(19) 0.70891(17) 0.0406(5) Uani 1 1 d . . .
H39 H 0.9518 0.9627 0.7264 0.049 Uiso 1 1 calc R . .
C40 C 1.09463(18) 1.31226(17) 0.44982(16) 0.0350(5) Uani 1 1 d . . .
C41 C 1.0602(2) 1.40723(19) 0.42938(18) 0.0447(6) Uani 1 1 d . . .
H41 H 0.9850 1.4109 0.4389 0.054 Uiso 1 1 calc R . .
C42 C 1.1356(2) 1.4966(2) 0.3951(2) 0.0549(7) Uani 1 1 d . . .
H42 H 1.1123 1.5613 0.3833 0.066 Uiso 1 1 calc R . .
C43 C 1.2447(2) 1.4910(2) 0.3783(2) 0.0598(7) Uani 1 1 d . . .
H43 H 1.2957 1.5517 0.3546 0.072 Uiso 1 1 calc R . .
C44 C 1.2790(2) 1.3968(2) 0.3962(2) 0.0574(7) Uani 1 1 d . . .
H44 H 1.3532 1.3927 0.3840 0.069 Uiso 1 1 calc R . .
C45 C 1.2048(2) 1.3082(2) 0.43191(19) 0.0465(6) Uani 1 1 d . . .
H45 H 1.2292 1.2440 0.4443 0.056 Uiso 1 1 calc R . .
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 C6 1.719(2) . ?
S1 C5 1.727(2) . ?
S2 C29 1.718(2) . ?
S2 C28 1.728(2) . ?
F1 C23 1.356(2) . ?
F2 C23 1.363(2) . ?
F3 C24 1.345(2) . ?
F4 C24 1.347(2) . ?
F5 C25 1.354(2) . ?
F6 C25 1.372(2) . ?
N1 C8 1.325(2) . ?
N1 C12 1.360(2) . ?
N2 C31 1.326(3) . ?
N2 C35 1.368(3) . ?
C1 C2 1.355(3) . ?
C1 C3 1.467(3) . ?
C1 C23 1.502(3) . ?
C2 C26 1.466(3) . ?
C2 C25 1.503(3) . ?
C3 C6 1.377(3) . ?
C3 C4 1.427(3) . ?
C4 C5 1.363(3) . ?
C4 H4 0.9400 . ?
C5 C8 1.461(3) . ?
C6 C7 1.494(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C8 C9 1.416(3) . ?
C9 C10 1.368(3) . ?
C9 H9 0.9400 . ?
C10 C11 1.436(3) . ?
C10 C17 1.489(3) . ?
C11 C13 1.415(3) . ?
C11 C12 1.419(3) . ?
C12 C16 1.413(3) . ?
C13 C14 1.361(3) . ?
C13 H13 0.9400 . ?
C14 C15 1.405(3) . ?
C14 H14 0.9400 . ?
C15 C16 1.369(3) . ?
C15 H15 0.9400 . ?
C16 H16 0.9400 . ?
C17 C18 1.386(3) . ?
C17 C22 1.387(3) . ?
C18 C19 1.387(3) . ?
C18 H18 0.9400 . ?
C19 C20 1.373(4) . ?
C19 H19 0.9400 . ?
C20 C21 1.372(4) . ?
C20 H20 0.9400 . ?
C21 C22 1.387(3) . ?
C21 H21 0.9400 . ?
C22 H22 0.9400 . ?
C23 C24 1.527(3) . ?
C24 C25 1.527(3) . ?
C26 C29 1.380(3) . ?
C26 C27 1.435(3) . ?
C27 C28 1.355(3) . ?
C27 H27 0.9400 . ?
C28 C31 1.467(3) . ?
C29 C30 1.498(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C31 C32 1.409(3) . ?
C32 C33 1.372(3) . ?
C32 H32 0.9400 . ?
C33 C34 1.430(3) . ?
C33 C40 1.493(3) . ?
C34 C36 1.418(3) . ?
C34 C35 1.421(3) . ?
C35 C39 1.411(3) . ?
C36 C37 1.359(3) . ?
C36 H36 0.9400 . ?
C37 C38 1.400(3) . ?
C37 H37 0.9400 . ?
C38 C39 1.361(3) . ?
C38 H38 0.9400 . ?
C39 H39 0.9400 . ?
C40 C41 1.386(3) . ?
C40 C45 1.388(3) . ?
C41 C42 1.382(3) . ?
C41 H41 0.9400 . ?
C42 C43 1.376(4) . ?
C42 H42 0.9400 . ?
C43 C44 1.370(4) . ?
C43 H43 0.9400 . ?
C44 C45 1.377(3) . ?
C44 H44 0.9400 . ?
C45 H45 0.9400 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9818229
