#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/01/8100103.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_8100103
loop_
_publ_author_name
'Ramazani, Ali'
'Souldozi, Ali'
'Morsali, Ali'
'Jalilian, Amir Reza'
_publ_section_title
;
Crystal structure of 4-methyl-2-phenyl-5-[4-phenyl-5-(propylsulfanyl)-
4H-1,2,4-triazol-3-yl]-1,3-thiazole, C₂₁H₂₀N4S₂
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              247
_journal_page_last               248
_journal_volume                  219
_journal_year                    2004
_chemical_formula_moiety         'C21 H20 N4 S2'
_chemical_formula_sum            'C21 H20 N4 S2'
_chemical_formula_weight         392.53
_chemical_melting_point          447
_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                114.766(3)
_cell_angle_beta                 97.987(3)
_cell_angle_gamma                98.308(3)
_cell_formula_units_Z            2
_cell_length_a                   8.6099(14)
_cell_length_b                   10.5465(16)
_cell_length_c                   12.3721(19)
_cell_measurement_temperature    110(2)
_cell_volume                     984.2(3)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.325
_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 

The following automatic conversions were performed:

'_chemical_melting_point' value '447 K' was changed to '447' - 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_database_code               8100103
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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.60693(8) 0.86118(7) 0.17717(5) 0.0328(2) Uani 1 2 a d . . .
S2 S 0.78966(9) 1.22058(7) 0.71845(6) 0.0392(2) Uani 1 2 a d . . .
N3 N 0.7362(2) 1.0230(2) 0.47919(18) 0.0260(5) Uani 1 2 a d . . .
N4 N 0.7033(3) 0.6255(2) 0.10175(19) 0.0334(5) Uani 1 2 a d . . .
N1 N 0.6114(3) 0.8256(2) 0.47929(18) 0.0313(5) Uani 1 2 a d . . .
C12 C 0.8158(3) 1.1228(3) 0.4421(2) 0.0265(5) Uani 1 2 a d . . .
N2 N 0.6397(3) 0.9367(2) 0.59688(19) 0.0310(5) Uani 1 2 a d . . .
C1 C 0.7138(3) 1.0514(3) 0.5941(2) 0.0291(5) Uani 1 2 a d . . .
C2 C 0.6698(3) 0.8801(3) 0.4113(2) 0.0281(5) Uani 1 2 a d . . .
C5 C 0.6478(3) 0.7124(3) 0.0632(2) 0.0312(6) Uani 1 2 a d . . .
C3 C 0.6691(3) 0.8002(3) 0.2823(2) 0.0291(5) Uani 1 2 a d . . .
C13 C 0.7534(3) 1.2392(2) 0.4513(2) 0.0297(6) Uani 1 2 a d . . .
H10A H 0.6600 1.2527 0.4803 0.036 Uiso 1 2 a calc R . .
C17 C 0.9530(3) 1.0981(3) 0.3971(2) 0.0320(6) Uani 1 2 a d . . .
H11A H 0.9930 1.0187 0.3913 0.038 Uiso 1 2 a calc R . .
C6 C 0.6263(3) 0.6913(3) -0.0634(2) 0.0316(6) Uani 1 2 a d . . .
C4 C 0.7151(3) 0.6739(3) 0.2253(2) 0.0321(6) Uani 1 2 a d . . .
C18 C 0.8327(4) 1.1645(3) 0.8381(3) 0.0436(7) Uani 1 2 a d . . .
H14A H 0.7364 1.1044 0.8384 0.052 Uiso 1 2 a calc R . .
H14B H 0.9150 1.1092 0.8229 0.052 Uiso 1 2 a calc R . .
C15 C 0.9692(3) 1.3139(3) 0.3720(2) 0.0358(6) Uani 1 2 a d . . .
H15A H 1.0216 1.3791 0.3492 0.043 Uiso 1 2 a calc R . .
C14 C 0.8319(3) 1.3360(3) 0.4168(2) 0.0366(6) Uani 1 2 a d . . .
H16A H 0.7921 1.4158 0.4237 0.044 Uiso 1 2 a calc R . .
C7 C 0.5926(4) 0.7987(3) -0.0951(2) 0.0416(7) Uani 1 2 a d . . .
H17A H 0.5806 0.8847 -0.0355 0.050 Uiso 1 2 a calc R . .
C16 C 1.0296(3) 1.1940(3) 0.3609(2) 0.0349(6) Uani 1 2 a d . . .
H18A H 1.1209 1.1785 0.3294 0.042 Uiso 1 2 a calc R . .
C8 C 0.5770(4) 0.7776(3) -0.2148(2) 0.0394(7) Uani 1 2 a d . . .
H19A H 0.5551 0.8498 -0.2350 0.047 Uiso 1 2 a calc R . .
C11 C 0.6422(4) 0.5647(3) -0.1536(2) 0.0395(7) Uani 1 2 a d . . .
H20A H 0.6641 0.4919 -0.1342 0.047 Uiso 1 2 a calc R . .
C10 C 0.6260(4) 0.5446(3) -0.2734(2) 0.0423(7) Uani 1 2 a d . . .
H21A H 0.6371 0.4586 -0.3336 0.051 Uiso 1 2 a calc R . .
C9 C 0.5936(4) 0.6513(3) -0.3034(3) 0.0404(7) Uani 1 2 a d . . .
H22A H 0.5830 0.6376 -0.3836 0.049 Uiso 1 2 a calc R . .
C21 C 0.7806(4) 0.5896(3) 0.2846(2) 0.0378(6) Uani 1 2 a d . . .
H23A H 0.7822 0.6356 0.3702 0.057 Uiso 1 2 a calc R . .
H23B H 0.8881 0.5844 0.2736 0.057 Uiso 1 2 a calc R . .
H23C H 0.7138 0.4946 0.2481 0.057 Uiso 1 2 a calc R . .
C19 C 0.8899(5) 1.2951(4) 0.9595(3) 0.0559(9) Uani 1 2 a d . . .
H24A H 0.8088 1.3517 0.9730 0.067 Uiso 1 2 a calc R . .
H24B H 0.9877 1.3536 0.9595 0.067 Uiso 1 2 a calc R . .
C20 C 0.9224(6) 1.2513(5) 1.0626(3) 0.0781(12) Uani 1 2 a d . . .
H30A H 0.9581 1.3356 1.1395 0.117 Uiso 1 2 a calc R . .
H30B H 1.0043 1.1969 1.0499 0.117 Uiso 1 2 a calc R . .
H30C H 0.8254 1.1939 1.0628 0.117 Uiso 1 2 a 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 C3 1.732(2) . ?
S1 C5 1.737(3) . ?
S2 C1 1.749(3) . ?
S2 C18 1.823(3) . ?
N3 C2 1.365(3) . ?
N3 C1 1.373(3) . ?
N3 C12 1.439(3) . ?
N4 C5 1.313(3) . ?
N4 C4 1.377(3) . ?
N1 C2 1.315(3) . ?
N1 N2 1.393(3) . ?
C12 C13 1.378(3) . ?
C12 C17 1.387(4) . ?
N2 C1 1.300(3) . ?
C2 C3 1.458(3) . ?
C5 C6 1.467(3) . ?
C3 C4 1.367(4) . ?
C13 C14 1.389(4) . ?
C17 C16 1.388(4) . ?
C6 C11 1.377(4) . ?
C6 C7 1.398(4) . ?
C4 C21 1.492(3) . ?
C18 C19 1.504(4) . ?
C15 C14 1.382(4) . ?
C15 C16 1.397(4) . ?
C7 C8 1.387(4) . ?
C8 C9 1.368(4) . ?
C11 C10 1.390(4) . ?
C10 C9 1.377(4) . ?
C19 C20 1.533(5) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21122513
