#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/01/8100100.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_8100100
loop_
_publ_author_name
'Shao, Si-Chang'
'Yang, Song'
'Zhang, Shu-Ping'
'Wang, Da-Qi'
'Zhu, Hai-Liang'
_publ_section_title
;
Crystal structure of 4-(3,4-dimethylphenyl)-3,5-bis(2-pyridyl)-1,2,
4-triazole, C₂₀H₁₇N₅
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              257
_journal_page_last               258
_journal_volume                  219
_journal_year                    2004
_chemical_formula_moiety         'C20 H17 N5'
_chemical_formula_sum            'C20 H17 N5'
_chemical_formula_weight         327.39
_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                82.630(5)
_cell_angle_beta                 62.925(5)
_cell_angle_gamma                63.291(5)
_cell_formula_units_Z            2
_cell_length_a                   10.006(3)
_cell_length_b                   10.318(3)
_cell_length_c                   10.371(3)
_cell_measurement_temperature    298(2)
_cell_volume                     847.7(5)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.283
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'Triclnic' was replaced with
'triclinic' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               8100100
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
N1 N 0.25737(19) 0.43417(17) 0.01826(17) 0.0445(5) Uani 1 2 a d . . .
N2 N 0.3250(2) 0.20503(19) -0.0288(2) 0.0621(5) Uani 1 2 a d . . .
N3 N 0.3243(2) 0.2764(2) -0.15077(19) 0.0598(5) Uani 1 2 a d . . .
N4 N 0.1624(2) 0.35648(18) 0.32880(19) 0.0550(5) Uani 1 2 a d . . .
N5 N 0.3796(2) 0.5877(2) -0.2440(2) 0.0571(5) Uani 1 2 a d . . .
C1 C 0.2859(3) 0.3003(2) 0.0704(2) 0.0478(6) Uani 1 2 a d . . .
C2 C 0.2844(2) 0.4128(2) -0.1205(2) 0.0462(5) Uani 1 2 a d . . .
C3 C 0.2803(3) 0.2604(2) 0.2135(2) 0.0466(5) Uani 1 2 a d . . .
C4 C 0.3944(3) 0.1234(2) 0.2222(2) 0.0563(6) Uani 1 2 a d . . .
H4 H 0.4745 0.0589 0.1393 0.068 Uiso 1 2 a calc R . .
C5 C 0.3862(3) 0.0852(3) 0.3566(3) 0.0665(7) Uani 1 2 a d . . .
H5 H 0.4608 -0.0060 0.3663 0.080 Uiso 1 2 a calc R . .
C6 C 0.2672(3) 0.1827(3) 0.4754(3) 0.0686(7) Uani 1 2 a d . . .
H6 H 0.2601 0.1599 0.5673 0.082 Uiso 1 2 a calc R . .
C7 C 0.1586(3) 0.3148(3) 0.4570(2) 0.0640(7) Uani 1 2 a d . . .
H7 H 0.0767 0.3798 0.5392 0.077 Uiso 1 2 a calc R . .
C8 C 0.2879(3) 0.5192(2) -0.2285(2) 0.0481(6) Uani 1 2 a d . . .
C9 C 0.2119(3) 0.5367(3) -0.3158(2) 0.0614(6) Uani 1 2 a d . . .
H9 H 0.1471 0.4888 -0.3005 0.074 Uiso 1 2 a calc R . .
C10 C 0.2333(3) 0.6261(3) -0.4258(3) 0.0729(8) Uani 1 2 a d . . .
H10 H 0.1828 0.6400 -0.4861 0.088 Uiso 1 2 a calc R . .
C11 C 0.3301(3) 0.6943(3) -0.4453(3) 0.0686(7) Uani 1 2 a d . . .
H11 H 0.3496 0.7533 -0.5207 0.082 Uiso 1 2 a calc R . .
C12 C 0.3973(3) 0.6733(2) -0.3511(3) 0.0655(7) Uani 1 2 a d . . .
H12 H 0.4599 0.7226 -0.3630 0.079 Uiso 1 2 a calc R . .
C13 C 0.2092(3) 0.5703(2) 0.0882(2) 0.0427(5) Uani 1 2 a d . . .
C14 C 0.0678(3) 0.6905(2) 0.0966(2) 0.0467(5) Uani 1 2 a d . . .
H14 H 0.0008 0.6814 0.0625 0.056 Uiso 1 2 a calc R . .
C15 C 0.0233(3) 0.8268(2) 0.1562(2) 0.0502(6) Uani 1 2 a d . . .
C16 C 0.1267(3) 0.8369(3) 0.2060(2) 0.0594(6) Uani 1 2 a d . . .
C17 C 0.2644(3) 0.7150(3) 0.1992(2) 0.0607(6) Uani 1 2 a d . . .
H17 H 0.3307 0.7228 0.2352 0.073 Uiso 1 2 a calc R . .
C18 C 0.3088(3) 0.5805(2) 0.1410(2) 0.0517(6) Uani 1 2 a d . . .
H18 H 0.4033 0.4988 0.1373 0.062 Uiso 1 2 a calc R . .
C19 C -0.1322(3) 0.9551(2) 0.1645(3) 0.0739(7) Uani 1 2 a d . . .
H19A H -0.2109 0.9890 0.2646 0.111 Uiso 1 2 a calc R . .
H19B H -0.1806 0.9269 0.1184 0.111 Uiso 1 2 a calc R . .
H19C H -0.1048 1.0317 0.1159 0.111 Uiso 1 2 a calc R . .
C20 C 0.0847(4) 0.9830(3) 0.2693(3) 0.1022(10) Uani 1 2 a d . . .
H20A H 0.1580 0.9688 0.3109 0.153 Uiso 1 2 a calc R . .
H20B H -0.0293 1.0255 0.3433 0.153 Uiso 1 2 a calc R . .
H20C H 0.0988 1.0470 0.1935 0.153 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
N1 C1 1.370(2) . ?
N1 C2 1.366(2) . ?
N1 C13 1.438(2) . ?
N2 C1 1.313(2) . ?
N2 N3 1.381(2) . ?
N3 C2 1.315(2) . ?
N4 C3 1.331(2) . ?
N4 C7 1.333(3) . ?
N5 C12 1.325(3) . ?
N5 C8 1.336(3) . ?
C1 C3 1.471(3) . ?
C2 C8 1.465(3) . ?
C3 C4 1.386(3) . ?
C4 C5 1.374(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.362(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.366(3) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.375(3) . ?
C9 C10 1.372(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.369(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.367(3) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.381(3) . ?
C13 C14 1.373(3) . ?
C14 C15 1.403(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.394(3) . ?
C15 C19 1.495(3) . ?
C16 C17 1.365(3) . ?
C16 C20 1.521(3) . ?
C17 C18 1.380(3) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21130822
