#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/10/4101090.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_4101090
loop_
_publ_author_name
'Wang, Changsheng'
'Pålsson, Lars-Olof'
'Batsanov, Andrei S.'
'Bryce, Martin R.'
_publ_section_title
;
Molecular wires comprising π-extended ethynyl- and
butadiynyl-2,5-diphenyl-1,3,4-oxadiazole derivatives:
synthesis, redox, structural and optoelectronic properties.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0577600
_journal_year                    2006
_chemical_formula_moiety         'C29 H26 N2 O S4'
_chemical_formula_sum            'C29 H26 N2 O S4'
_chemical_formula_weight         546.76
_chemical_melting_point          458
_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                 92.55(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.260(7)
_cell_length_b                   6.624(2)
_cell_length_c                   16.348(5)
_cell_measurement_temperature    120(2)
_cell_volume                     2624.5(14)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.384
_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 

The following automatic conversions were performed:

'_chemical_melting_point' value '458 K' was changed to '458' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4101090
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
S1 S 0.37106(3) 0.66383(12) 0.78969(5) 0.01566(19) Uani 1 1 d . . .
S2 S 0.36037(3) 0.23271(12) 0.83582(5) 0.01677(19) Uani 1 1 d . . .
S3 S 0.42201(3) 0.76439(13) 0.97068(5) 0.01544(18) Uani 1 1 d . . .
S4 S 0.41383(3) 0.33643(12) 1.01733(5) 0.01634(19) Uani 1 1 d . . .
O O 0.18407(9) 0.6743(3) 0.21447(14) 0.0148(5) Uani 1 1 d . . .
N1 N 0.19337(11) 1.0031(4) 0.23141(17) 0.0181(6) Uani 1 1 d . . .
N2 N 0.16855(11) 0.9673(4) 0.15341(17) 0.0170(6) Uani 1 1 d . . .
C1 C 0.20195(12) 0.8285(5) 0.2642(2) 0.0130(7) Uani 1 1 d . . .
C2 C 0.16395(12) 0.7737(5) 0.1458(2) 0.0145(7) Uani 1 1 d . . .
C3 C 0.29668(12) 0.6389(5) 0.5792(2) 0.0154(7) Uani 1 1 d . . .
C4 C 0.31550(13) 0.5802(5) 0.6441(2) 0.0155(7) Uani 1 1 d . . .
C7 C 0.05774(14) 0.3300(5) -0.1237(2) 0.0192(8) Uani 1 1 d . . .
C8 C 0.00974(15) 0.2091(7) -0.0905(3) 0.0314(10) Uani 1 1 d . . .
H81 H 0.0246 0.1087 -0.0514 0.047 Uiso 1 1 d R . .
H82 H -0.0103 0.1402 -0.1357 0.047 Uiso 1 1 d R . .
H83 H -0.0155 0.2995 -0.0628 0.047 Uiso 1 1 d R . .
C9 C 0.03412(17) 0.4708(6) -0.1909(3) 0.0358(10) Uani 1 1 d . . .
H91 H 0.0081 0.5649 -0.1670 0.054 Uiso 1 1 d R . .
H92 H 0.0150 0.3918 -0.2341 0.054 Uiso 1 1 d R . .
H93 H 0.0643 0.5470 -0.2142 0.054 Uiso 1 1 d R . .
C10 C 0.09900(15) 0.1863(6) -0.1625(2) 0.0233(8) Uani 1 1 d . . .
H101 H 0.1276 0.2654 -0.1883 0.035 Uiso 1 1 d R . .
H102 H 0.0796 0.1024 -0.2039 0.035 Uiso 1 1 d R . .
H103 H 0.1161 0.0996 -0.1199 0.035 Uiso 1 1 d R . .
C11 C 0.13973(12) 0.6584(5) 0.0781(2) 0.0144(7) Uani 1 1 d . . .
C12 C 0.12883(14) 0.4527(5) 0.0850(2) 0.0211(8) Uani 1 1 d . . .
H12 H 0.1397 0.3823 0.1338 0.025 Uiso 1 1 d R . .
C13 C 0.10327(15) 0.3502(5) 0.0200(2) 0.0233(8) Uani 1 1 d . . .
H13 H 0.0962 0.2097 0.0248 0.028 Uiso 1 1 d R . .
C14 C 0.08757(12) 0.4467(5) -0.0537(2) 0.0172(7) Uani 1 1 d . . .
C15 C 0.10056(12) 0.6506(5) -0.0599(2) 0.0167(7) Uani 1 1 d . . .
H15 H 0.0916 0.7198 -0.1096 0.020 Uiso 1 1 d R . .
C16 C 0.12586(12) 0.7554(5) 0.0049(2) 0.0167(7) Uani 1 1 d . . .
H16 H 0.1343 0.8944 -0.0015 0.020 Uiso 1 1 d R . .
C21 C 0.22615(12) 0.7803(5) 0.34460(19) 0.0131(7) Uani 1 1 d . . .
C22 C 0.23103(13) 0.5787(5) 0.3707(2) 0.0149(7) Uani 1 1 d . . .
H22 H 0.2189 0.4721 0.3355 0.018 Uiso 1 1 d R . .
C23 C 0.25371(13) 0.5361(5) 0.4474(2) 0.0181(7) Uani 1 1 d . . .
H23 H 0.2560 0.4002 0.4659 0.022 Uiso 1 1 d R . .
C24 C 0.27302(12) 0.6902(5) 0.5001(2) 0.0155(7) Uani 1 1 d . . .
C25 C 0.26821(13) 0.8907(5) 0.4731(2) 0.0181(7) Uani 1 1 d . . .
H25 H 0.2815 0.9974 0.5074 0.022 Uiso 1 1 d R . .
C26 C 0.24510(13) 0.9341(5) 0.3963(2) 0.0161(7) Uani 1 1 d . . .
H26 H 0.2417 1.0703 0.3786 0.019 Uiso 1 1 d R . .
C31 C 0.38205(13) 0.4778(5) 0.8652(2) 0.0123(7) Uani 1 1 d . . .
C32 C 0.33647(12) 0.4993(5) 0.7190(2) 0.0137(7) Uani 1 1 d . . .
C33 C 0.33158(13) 0.3040(5) 0.7404(2) 0.0145(7) Uani 1 1 d . . .
C34 C 0.40324(13) 0.5182(5) 0.9404(2) 0.0133(7) Uani 1 1 d . . .
C35 C 0.44815(13) 0.6967(5) 1.0691(2) 0.0144(7) Uani 1 1 d . . .
C36 C 0.44468(13) 0.5036(5) 1.0907(2) 0.0152(7) Uani 1 1 d . . .
C37 C 0.30355(14) 0.1449(5) 0.6892(2) 0.0225(8) Uani 1 1 d . . .
H371 H 0.2737 0.2050 0.6548 0.034 Uiso 1 1 d R . .
H372 H 0.2881 0.0424 0.7250 0.034 Uiso 1 1 d R . .
H373 H 0.3303 0.0812 0.6540 0.034 Uiso 1 1 d R . .
C38 C 0.47264(15) 0.8657(5) 1.1196(2) 0.0209(8) Uani 1 1 d . . .
H381 H 0.4436 0.9615 1.1329 0.031 Uiso 1 1 d R . .
H382 H 0.5005 0.9347 1.0882 0.031 Uiso 1 1 d R . .
H383 H 0.4899 0.8121 1.1704 0.031 Uiso 1 1 d R . .
C39 C 0.46430(15) 0.4122(5) 1.1703(2) 0.0207(8) Uani 1 1 d . . .
H391 H 0.4983 0.3362 1.1621 0.031 Uiso 1 1 d R . .
H392 H 0.4360 0.3210 1.1902 0.031 Uiso 1 1 d R . .
H393 H 0.4717 0.5193 1.2107 0.031 Uiso 1 1 d 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 C31 1.756(3) . ?
S1 C32 1.773(3) . ?
S2 C33 1.745(3) . ?
S2 C31 1.767(3) . ?
S3 C34 1.758(3) . ?
S3 C35 1.760(3) . ?
S4 C34 1.751(3) . ?
S4 C36 1.773(3) . ?
O C1 1.365(4) . ?
O C2 1.373(4) . ?
N1 C1 1.288(4) . ?
N1 N2 1.406(4) . ?
N2 C2 1.293(4) . ?
C1 C21 1.451(4) . ?
C2 C11 1.447(5) . ?
C3 C4 1.201(5) . ?
C3 C24 1.432(5) . ?
C4 C32 1.410(5) . ?
C7 C8 1.533(5) . ?
C7 C9 1.533(5) . ?
C7 C14 1.536(5) . ?
C7 C10 1.538(5) . ?
C11 C16 1.387(5) . ?
C11 C12 1.394(5) . ?
C12 C13 1.385(5) . ?
C13 C14 1.401(5) . ?
C14 C15 1.392(5) . ?
C15 C16 1.386(5) . ?
C21 C26 1.388(4) . ?
C21 C22 1.405(5) . ?
C22 C23 1.376(5) . ?
C23 C24 1.402(5) . ?
C24 C25 1.403(5) . ?
C25 C26 1.383(5) . ?
C31 C34 1.338(4) . ?
C32 C33 1.347(5) . ?
C33 C37 1.491(4) . ?
C35 C36 1.330(5) . ?
C35 C38 1.499(5) . ?
C36 C39 1.494(5) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30659975
