#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/06/8100687.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_8100687
loop_
_publ_author_name
'Ramazani, Ali'
'Morsali, Ali'
'Jalilian, Amir Reza'
'Jamali, Fahimeh'
'Gouranlou, Farideh'
_publ_section_title
;
Crystal structure of 4-methyl-5-(5-{[5-(4-methyl-2-phenyl-1,3-thiazol-
5-yl)-4-phenyl-4H-1,2,4-triazol-3-yl}disulfanyl]-4-phenyl-4H-1,2,4-
triazol-3-yl)-2-phenyl-1,3-thiazol acetonitrile, (C₃₆H₂₆N₈S₄)
(C₂H₃N)
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              395
_journal_page_last               397
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C36 H26 N8 S4, C2 H3 N'
_chemical_formula_structural     '(C36 H26 N8 S4)(C2 H3 N)'
_chemical_formula_sum            'C38 H29 N9 S4'
_chemical_formula_weight         739.94
_chemical_melting_point          189
_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                 94.971(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.099(7)
_cell_length_b                   19.660(10)
_cell_length_c                   13.914(7)
_cell_measurement_temperature    140(2)
_cell_volume                     3570(3)
_diffrn_ambient_temperature      140(2)
_exptl_crystal_density_diffrn    1.377
_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               8100687
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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.49551(11) 0.09472(5) -0.30463(8) 0.0505(4) Uani 1 4 e d . . .
S2 S 0.43753(10) 0.07778(5) -0.17270(8) 0.0443(3) Uani 1 4 e d . . .
S3 S 0.24980(10) -0.10921(5) -0.53592(8) 0.0455(3) Uani 1 4 e d . . .
S4 S 0.84810(10) 0.06554(5) 0.04760(8) 0.0448(3) Uani 1 4 e d . . .
N1 N 0.4013(3) -0.01851(17) -0.3937(2) 0.0432(10) Uani 1 4 e d . . .
N2 N 0.5381(3) -0.07876(16) -0.4229(2) 0.0439(10) Uani 1 4 e d . . .
N3 N 0.5695(3) -0.02094(17) -0.3728(3) 0.0460(11) Uani 1 4 e d . . .
N4 N 0.3275(3) -0.22452(15) -0.5736(2) 0.0409(10) Uani 1 4 e d . . .
N5 N 0.6246(3) 0.05290(14) -0.0697(2) 0.0337(9) Uani 1 4 e d . . .
N6 N 0.6164(3) -0.05868(15) -0.0521(2) 0.0416(10) Uani 1 4 e d . . .
N7 N 0.5288(3) -0.03681(15) -0.1051(2) 0.0372(9) Uani 1 4 e d . . .
N8 N 0.9184(3) -0.04976(16) 0.1062(2) 0.0427(10) Uani 1 4 e d . . .
N9 N 0.2979(6) 0.2837(4) -0.2287(5) 0.169(3) Uani 1 4 e d . . .
C1 C 0.4896(4) 0.0145(2) -0.3560(3) 0.0428(12) Uani 1 4 e d . . .
C2 C 0.4380(4) -0.0761(2) -0.4352(3) 0.0386(11) Uani 1 4 e d . . .
C3 C 0.3728(4) -0.1264(2) -0.4887(3) 0.0393(12) Uani 1 4 e d . . .
C4 C 0.3999(4) -0.1903(2) -0.5183(3) 0.0415(12) Uani 1 4 e d . . .
C5 C 0.2434(4) -0.18792(19) -0.5894(3) 0.0384(12) Uani 1 4 e d . . .
C6 C 0.1498(4) -0.2122(2) -0.6433(3) 0.0401(12) Uani 1 4 e d . . .
C7 C 0.0770(4) -0.1662(2) -0.6824(3) 0.0514(14) Uani 1 4 e d . . .
H7 H 0.0890 -0.1189 -0.6735 0.062 Uiso 1 4 e calc R . .
C8 C -0.0116(4) -0.1872(2) -0.7336(3) 0.0525(14) Uani 1 4 e d . . .
H8 H -0.0606 -0.1549 -0.7592 0.063 Uiso 1 4 e calc R . .
C9 C -0.0287(4) -0.2563(2) -0.7475(3) 0.0465(13) Uani 1 4 e d . . .
H9 H -0.0891 -0.2715 -0.7838 0.056 Uiso 1 4 e calc R . .
C10 C 0.0408(4) -0.3022(2) -0.7091(3) 0.0446(13) Uani 1 4 e d . . .
H10 H 0.0279 -0.3495 -0.7177 0.054 Uiso 1 4 e calc R . .
C11 C 0.1306(4) -0.2808(2) -0.6574(3) 0.0431(12) Uani 1 4 e d . . .
H11 H 0.1791 -0.3134 -0.6316 0.052 Uiso 1 4 e calc R . .
C12 C 0.5022(4) -0.22343(18) -0.4957(3) 0.0510(13) Uani 1 4 e d . . .
H12A H 0.4923 -0.2704 -0.4749 0.077 Uiso 1 4 e calc R . .
H12B H 0.5412 -0.1982 -0.4440 0.077 Uiso 1 4 e calc R . .
H12C H 0.5400 -0.2233 -0.5535 0.077 Uiso 1 4 e calc R . .
C13 C 0.2974(4) 0.0018(2) -0.3905(4) 0.0527(14) Uani 1 4 e d . . .
C14 C 0.2384(5) -0.0340(3) -0.3283(4) 0.0766(19) Uani 1 4 e d . . .
H14 H 0.2677 -0.0669 -0.2841 0.092 Uiso 1 4 e calc R . .
C15 C 0.1340(7) -0.0187(4) -0.3352(5) 0.113(3) Uani 1 4 e d . . .
H15 H 0.0910 -0.0428 -0.2954 0.135 Uiso 1 4 e calc R . .
C16 C 0.0915(6) 0.0292(4) -0.3962(7) 0.118(3) Uani 1 4 e d . . .
H16 H 0.0201 0.0381 -0.3994 0.141 Uiso 1 4 e calc R . .
C17 C 0.1524(6) 0.0641(3) -0.4526(6) 0.107(3) Uani 1 4 e d . . .
H17 H 0.1235 0.0990 -0.4936 0.129 Uiso 1 4 e calc R . .
C18 C 0.2569(4) 0.0498(2) -0.4518(4) 0.0684(17) Uani 1 4 e d . . .
H18 H 0.2986 0.0734 -0.4935 0.082 Uiso 1 4 e calc R . .
C19 C 0.5351(4) 0.02879(19) -0.1150(3) 0.0373(12) Uani 1 4 e d . . .
C20 C 0.6738(4) -0.00390(19) -0.0309(3) 0.0349(11) Uani 1 4 e d . . .
C21 C 0.7733(4) -0.00538(18) 0.0229(3) 0.0352(11) Uani 1 4 e d . . .
C22 C 0.8243(4) -0.06181(19) 0.0597(3) 0.0397(12) Uani 1 4 e d . . .
C23 C 0.9407(3) 0.0154(2) 0.1052(3) 0.0369(11) Uani 1 4 e d . . .
C24 C 1.0361(4) 0.0432(2) 0.1545(3) 0.0398(12) Uani 1 4 e d . . .
C25 C 1.0500(4) 0.1127(2) 0.1678(3) 0.0465(13) Uani 1 4 e d . . .
H25 H 0.9996 0.1436 0.1408 0.056 Uiso 1 4 e calc R . .
C26 C 1.1369(4) 0.1370(2) 0.2202(3) 0.0532(14) Uani 1 4 e d . . .
H26 H 1.1460 0.1845 0.2294 0.064 Uiso 1 4 e calc R . .
C27 C 1.2104(4) 0.0924(2) 0.2590(3) 0.0532(14) Uani 1 4 e d . . .
H27 H 1.2698 0.1090 0.2956 0.064 Uiso 1 4 e calc R . .
C28 C 1.1971(4) 0.0242(2) 0.2445(3) 0.0476(13) Uani 1 4 e d . . .
H28 H 1.2485 -0.0063 0.2706 0.057 Uiso 1 4 e calc R . .
C29 C 1.1115(4) -0.0015(2) 0.1932(3) 0.0446(12) Uani 1 4 e d . . .
H29 H 1.1036 -0.0492 0.1841 0.054 Uiso 1 4 e calc R . .
C30 C 0.7878(4) -0.13396(18) 0.0561(3) 0.0548(14) Uani 1 4 e d . . .
H30A H 0.7136 -0.1349 0.0391 0.082 Uiso 1 4 e calc R . .
H30B H 0.8033 -0.1552 0.1194 0.082 Uiso 1 4 e calc R . .
H30C H 0.8225 -0.1590 0.0074 0.082 Uiso 1 4 e calc R . .
C31 C 0.6572(4) 0.12292(18) -0.0599(3) 0.0345(11) Uani 1 4 e d . . .
C32 C 0.7106(3) 0.15178(19) -0.1324(3) 0.0361(11) Uani 1 4 e d . . .
H32 H 0.7221 0.1270 -0.1891 0.043 Uiso 1 4 e calc R . .
C33 C 0.7462(4) 0.21777(19) -0.1191(3) 0.0430(12) Uani 1 4 e d . . .
H33 H 0.7825 0.2388 -0.1674 0.052 Uiso 1 4 e calc R . .
C34 C 0.7295(4) 0.2530(2) -0.0369(4) 0.0503(14) Uani 1 4 e d . . .
H34 H 0.7559 0.2978 -0.0279 0.060 Uiso 1 4 e calc R . .
C35 C 0.6749(4) 0.2242(2) 0.0327(3) 0.0440(12) Uani 1 4 e d . . .
H35 H 0.6624 0.2497 0.0884 0.053 Uiso 1 4 e calc R . .
C36 C 0.6380(3) 0.15858(19) 0.0224(3) 0.0415(12) Uani 1 4 e d . . .
H36 H 0.6005 0.1385 0.0705 0.050 Uiso 1 4 e calc R . .
C37 C 0.3647(6) 0.2806(3) -0.1739(5) 0.088(2) Uani 1 4 e d . . .
C38 C 0.4492(5) 0.2750(3) -0.1039(4) 0.0873(19) Uani 1 4 e d . . .
H38A H 0.4506 0.3144 -0.0607 0.131 Uiso 1 4 e calc R . .
H38B H 0.5128 0.2734 -0.1361 0.131 Uiso 1 4 e calc R . .
H38C H 0.4427 0.2333 -0.0663 0.131 Uiso 1 4 e 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 C1 1.731(4) . ?
S1 S2 2.074(2) . ?
S2 C19 1.740(4) . ?
S3 C5 1.716(4) . ?
S3 C3 1.720(5) . ?
S4 C23 1.708(4) . ?
S4 C21 1.722(4) . ?
N1 C2 1.377(5) . ?
N1 C1 1.388(5) . ?
N1 C13 1.424(6) . ?
N2 C2 1.309(5) . ?
N2 N3 1.378(4) . ?
N3 C1 1.296(5) . ?
N4 C5 1.318(5) . ?
N4 C4 1.349(5) . ?
N5 C19 1.367(5) . ?
N5 C20 1.376(4) . ?
N5 C31 1.444(4) . ?
N6 C20 1.332(5) . ?
N6 N7 1.378(4) . ?
N7 C19 1.301(4) . ?
N8 C23 1.314(4) . ?
N8 C22 1.363(5) . ?
N9 C37 1.111(7) . ?
C2 C3 1.466(5) . ?
C3 C4 1.378(5) . ?
C4 C12 1.498(6) . ?
C5 C6 1.461(6) . ?
C6 C11 1.383(5) . ?
C6 C7 1.389(5) . ?
C7 C8 1.373(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.386(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.358(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.391(5) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.350(6) . ?
C13 C14 1.399(7) . ?
C14 C15 1.395(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.354(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.354(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.396(8) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C20 C21 1.446(5) . ?
C21 C22 1.371(5) . ?
C22 C30 1.496(5) . ?
C23 C24 1.478(6) . ?
C24 C25 1.388(5) . ?
C24 C29 1.395(5) . ?
C25 C26 1.383(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.376(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.365(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.373(6) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C36 1.385(5) . ?
C31 C32 1.396(6) . ?
C32 C33 1.386(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.372(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.375(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.381(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.414(7) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21122378
