#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/05/8100574.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_8100574
loop_
_publ_author_name
'Ramazani, Ali'
'Morsali, Ali'
'Fahimeh, Jamali'
'Gouranlou, Farideh'
'Jalilian, Amir Reza'
_publ_section_title
;
Crystal structure of N-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-5-(methylsulfanyl)-
4H-1,2,4-triazol-4-yl]phenyl-N,N-dimethylamine hydrate, C₁₆H₁₉N₅S₂ 
· 0.5H₂O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              74
_journal_page_last               76
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C16 H19 N5 S2, 0.50(H2 O)'
_chemical_formula_sum            'C16 H20 N5 O0.5 S2'
_chemical_formula_weight         354.49
_chemical_melting_point          125
_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                 93.055(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.4026(9)
_cell_length_b                   27.386(3)
_cell_length_c                   15.0107(17)
_cell_measurement_temperature    110(2)
_cell_volume                     3449.3(7)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.365
_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_original_formula_sum        'C16 H20 N5 O0.50 S2'
_cod_database_code               8100574
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.24047(7) 0.36239(2) 1.08988(4) 0.02402(15) Uani 1 4 d . . .
S2 S 0.05131(8) 0.18635(2) 0.88420(4) 0.02730(16) Uani 1 4 d . . .
C1 C 0.2131(3) 0.42425(8) 1.10658(16) 0.0233(5) Uani 1 4 d . . .
N2 N 0.0921(2) 0.44291(7) 1.06027(13) 0.0245(4) Uani 1 4 d . . .
C3 C 0.0138(3) 0.40812(9) 1.00740(15) 0.0233(5) Uani 1 4 d . . .
C4 C 0.0761(3) 0.36193(8) 1.01449(15) 0.0209(5) Uani 1 4 d . . .
C5 C 0.0166(3) 0.31845(8) 0.96757(15) 0.0207(5) Uani 1 4 d . . .
N6 N -0.1179(2) 0.31677(7) 0.91856(13) 0.0233(4) Uani 1 4 d . . .
N7 N -0.1315(2) 0.27000(7) 0.88164(13) 0.0230(4) Uani 1 4 d . . .
C8 C -0.0040(3) 0.24586(8) 0.91019(15) 0.0211(5) Uani 1 4 d . . .
N9 N 0.0931(2) 0.27389(7) 0.96556(12) 0.0203(4) Uani 1 4 d . . .
C9 C 0.3212(4) 0.45356(10) 1.16792(19) 0.0304(6) Uani 1 4 d . . .
H9A H 0.278(4) 0.4810(12) 1.183(2) 0.043(9) Uiso 1 4 d . . .
H9B H 0.324(4) 0.4424(13) 1.229(2) 0.057(10) Uiso 1 4 d . . .
H9C H 0.428(5) 0.4577(13) 1.148(2) 0.067(11) Uiso 1 4 d . . .
C10 C -0.1252(4) 0.42457(11) 0.9486(2) 0.0334(6) Uani 1 4 d . . .
H10A H -0.125(4) 0.4568(12) 0.9462(18) 0.038(8) Uiso 1 4 d . . .
H10B H -0.221(4) 0.4125(10) 0.9703(18) 0.033(8) Uiso 1 4 d . . .
H10C H -0.126(4) 0.4112(13) 0.893(2) 0.068(12) Uiso 1 4 d . . .
C11 C -0.1114(4) 0.17154(10) 0.80664(19) 0.0299(6) Uani 1 4 d . . .
H11A H -0.123(3) 0.1948(9) 0.7599(15) 0.016(6) Uiso 1 4 d . . .
H11B H -0.083(4) 0.1407(13) 0.780(2) 0.059(10) Uiso 1 4 d . . .
H11C H -0.214(4) 0.1682(10) 0.8363(18) 0.034(8) Uiso 1 4 d . . .
C12 C 0.2381(3) 0.25662(8) 1.01094(14) 0.0191(5) Uani 1 4 d . . .
C13 C 0.3732(3) 0.25038(8) 0.96408(16) 0.0227(5) Uani 1 4 d . . .
H13 H 0.373(3) 0.2583(8) 0.9036(16) 0.017(6) Uiso 1 4 d . . .
C14 C 0.5100(3) 0.23103(9) 1.00513(16) 0.0227(5) Uani 1 4 d . . .
H14 H 0.599(3) 0.2294(9) 0.9729(16) 0.023(7) Uiso 1 4 d . . .
C15 C 0.5134(3) 0.21631(8) 1.09557(16) 0.0220(5) Uani 1 4 d . . .
C16 C 0.3749(3) 0.22360(8) 1.14241(16) 0.0221(5) Uani 1 4 d . . .
H16 H 0.371(3) 0.2156(8) 1.2025(15) 0.013(6) Uiso 1 4 d . . .
C17 C 0.2380(3) 0.24298(8) 1.09999(15) 0.0206(5) Uani 1 4 d . . .
H17 H 0.150(3) 0.2467(8) 1.1283(15) 0.011(6) Uiso 1 4 d . . .
N18 N 0.6464(3) 0.19466(9) 1.13538(14) 0.0321(5) Uani 1 4 d . . .
C19 C 0.7915(4) 0.19069(14) 1.0875(2) 0.0399(7) Uani 1 4 d . . .
H19A H 0.768(4) 0.1711(13) 1.039(2) 0.058(11) Uiso 1 4 d . . .
H19B H 0.864(5) 0.1798(15) 1.123(3) 0.080(13) Uiso 1 4 d . . .
H19C H 0.827(5) 0.2242(16) 1.067(3) 0.080(13) Uiso 1 4 d . . .
C20 C 0.6490(4) 0.17965(13) 1.2275(2) 0.0404(7) Uani 1 4 d . . .
H20A H 0.643(4) 0.2076(12) 1.270(2) 0.046(9) Uiso 1 4 d . . .
H20B H 0.731(4) 0.1614(11) 1.2383(18) 0.035(8) Uiso 1 4 d . . .
H20C H 0.561(4) 0.1583(11) 1.2410(19) 0.041(9) Uiso 1 4 d . . .
S1' S -0.49139(8) -0.03974(2) 0.87291(4) 0.02961(16) Uani 1 4 d . . .
S2' S -0.79650(8) 0.11994(2) 0.66755(5) 0.03378(18) Uani 1 4 d . . .
C1' C -0.3373(3) -0.05930(9) 0.94478(16) 0.0267(5) Uani 1 4 d . . .
N2' N -0.2359(3) -0.02550(8) 0.96937(13) 0.0276(5) Uani 1 4 d . . .
C3' C -0.2768(3) 0.01893(9) 0.93167(16) 0.0276(5) Uani 1 4 d . . .
C4' C -0.4132(3) 0.01874(8) 0.87722(15) 0.0237(5) Uani 1 4 d . . .
C5' C -0.4855(3) 0.06004(9) 0.82961(16) 0.0239(5) Uani 1 4 d . . .
N6' N -0.4301(3) 0.10515(7) 0.83368(14) 0.0301(5) Uani 1 4 d . . .
N7' N -0.5288(3) 0.13412(8) 0.77815(14) 0.0295(5) Uani 1 4 d . . .
C8' C -0.6406(3) 0.10538(9) 0.74351(16) 0.0262(5) Uani 1 4 d . . .
N9' N -0.6204(2) 0.05834(7) 0.77325(13) 0.0247(4) Uani 1 4 d . . .
C9' C -0.3275(5) -0.11055(11) 0.9766(2) 0.0373(7) Uani 1 4 d . . .
H9D H -0.279(5) -0.1139(15) 1.033(3) 0.079(13) Uiso 1 4 d . . .
H9E H -0.414(6) -0.1200(17) 0.992(3) 0.094(17) Uiso 1 4 d . . .
H9F H -0.297(5) -0.1297(15) 0.942(3) 0.070(13) Uiso 1 4 d . . .
C10' C -0.1726(4) 0.06173(12) 0.9555(2) 0.0410(8) Uani 1 4 d . . .
H10D H -0.221(5) 0.0844(15) 0.993(2) 0.073(13) Uiso 1 4 d . . .
H10E H -0.153(5) 0.0789(16) 0.909(3) 0.083(14) Uiso 1 4 d . . .
H10F H -0.072(5) 0.0541(14) 0.976(3) 0.072(12) Uiso 1 4 d . . .
C11' C -0.7549(4) 0.18375(10) 0.6540(2) 0.0373(7) Uani 1 4 d . . .
H11D H -0.769(4) 0.2032(14) 0.710(2) 0.067(11) Uiso 1 4 d . . .
H11E H -0.644(5) 0.1869(13) 0.634(2) 0.061(11) Uiso 1 4 d . . .
H11F H -0.819(5) 0.1947(14) 0.606(3) 0.077(12) Uiso 1 4 d . . .
C12' C -0.7228(3) 0.01736(8) 0.75095(16) 0.0234(5) Uani 1 4 d . . .
C13' C -0.7048(3) -0.00828(9) 0.67283(17) 0.0258(5) Uani 1 4 d . . .
H13' H -0.626(3) 0.0002(10) 0.6344(19) 0.035(8) Uiso 1 4 d . . .
C14' C -0.8007(3) -0.04810(9) 0.65225(17) 0.0258(5) Uani 1 4 d . . .
H14' H -0.785(3) -0.0640(10) 0.5996(18) 0.032(7) Uiso 1 4 d . . .
C15' C -0.9178(3) -0.06338(8) 0.71002(16) 0.0240(5) Uani 1 4 d . . .
C16' C -0.9347(3) -0.03621(9) 0.78888(16) 0.0234(5) Uani 1 4 d . . .
H16' H -1.006(3) -0.0464(9) 0.8329(17) 0.025(7) Uiso 1 4 d . . .
C17' C -0.8388(3) 0.00360(9) 0.80849(16) 0.0238(5) Uani 1 4 d . . .
H17' H -0.850(3) 0.0218(10) 0.8625(18) 0.034(8) Uiso 1 4 d . . .
N18' N -1.0126(3) -0.10320(8) 0.69007(14) 0.0304(5) Uani 1 4 d . . .
C19' C -0.9892(4) -0.13139(10) 0.61000(19) 0.0304(6) Uani 1 4 d . . .
H19D H -1.004(3) -0.1108(10) 0.5547(17) 0.027(7) Uiso 1 4 d . . .
H19E H -0.890(3) -0.1450(10) 0.6085(17) 0.025(7) Uiso 1 4 d . . .
H19F H -1.061(4) -0.1564(13) 0.605(2) 0.052(10) Uiso 1 4 d . . .
C20' C -1.1323(3) -0.11851(11) 0.74959(19) 0.0312(6) Uani 1 4 d . . .
H20D H -1.087(4) -0.1250(11) 0.807(2) 0.040(8) Uiso 1 4 d . . .
H20E H -1.206(4) -0.0928(12) 0.7601(19) 0.042(8) Uiso 1 4 d . . .
H20F H -1.181(4) -0.1461(13) 0.724(2) 0.052(10) Uiso 1 4 d . . .
O1W O -0.4525(3) 0.24303(7) 0.77919(13) 0.0316(4) Uani 1 4 d . . .
H1WA H -0.366(5) 0.2482(14) 0.808(3) 0.074(14) Uiso 1 4 d . . .
H1WB H -0.474(4) 0.2097(15) 0.775(2) 0.071(12) Uiso 1 4 d . . .
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 1.730(2) . ?
S1 C4 1.738(2) . ?
S2 C8 1.745(2) . ?
S2 C11 1.794(3) . ?
C1 N2 1.305(3) . ?
C1 C9 1.493(3) . ?
N2 C3 1.384(3) . ?
C3 C4 1.371(3) . ?
C3 C10 1.495(3) . ?
C4 C5 1.458(3) . ?
C5 N6 1.315(3) . ?
C5 N9 1.381(3) . ?
N6 N7 1.398(3) . ?
N7 C8 1.311(3) . ?
C8 N9 1.369(3) . ?
N9 C12 1.443(3) . ?
C12 C13 1.378(3) . ?
C12 C17 1.388(3) . ?
C13 C14 1.380(3) . ?
C14 C15 1.415(3) . ?
C15 N18 1.373(3) . ?
C15 C16 1.405(3) . ?
C16 C17 1.390(3) . ?
N18 C20 1.441(4) . ?
N18 C19 1.452(4) . ?
S1' C1' 1.725(2) . ?
S1' C4' 1.731(2) . ?
S2' C8' 1.736(3) . ?
S2' C11' 1.796(3) . ?
C1' N2' 1.299(3) . ?
C1' C9' 1.484(4) . ?
N2' C3' 1.378(3) . ?
C3' C4' 1.372(3) . ?
C3' C10' 1.495(4) . ?
C4' C5' 1.454(3) . ?
C5' N6' 1.320(3) . ?
C5' N9' 1.378(3) . ?
N6' N7' 1.392(3) . ?
N7' C8' 1.312(3) . ?
C8' N9' 1.371(3) . ?
N9' C12' 1.443(3) . ?
C12' C13' 1.382(3) . ?
C12' C17' 1.388(3) . ?
C13' C14' 1.381(3) . ?
C14' C15' 1.410(4) . ?
C15' N18' 1.374(3) . ?
C15' C16' 1.412(3) . ?
C16' C17' 1.378(3) . ?
N18' C20' 1.443(3) . ?
N18' C19' 1.451(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653817
