#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202436.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_2202436
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o1277
_journal_page_last  o1279
_publ_section_title
;
Octane-1,8-diylbis[3-ethyl-1H-1,2,4-triazol-5(4H)-one]
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  "\,Coruh, Ufuk"
  'Ustaba\,s, Re\,sat'
  'Sancak, Kemal'
  '\,Sa\,smaz, Selami'
  'A\~gar, Erbil'
  'Youngme Kim'
_chemical_formula_moiety  'C16 H28 N6 O2'
_chemical_formula_sum  'C16 H28 N6 O2'
_chemical_formula_iupac  'C16 H28 N6 O2'
_chemical_formula_weight  336.44
_symmetry_cell_setting  monoclinic
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'
_cell_length_a  6.7852(10)
_cell_length_b  7.829(2)
_cell_length_c  17.550(3)
_cell_angle_alpha  90.00
_cell_angle_beta  95.894(10)
_cell_angle_gamma  90.00
_cell_volume  927.4(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.205
_diffrn_ambient_temperature  293(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  O1 0.0289(2) 0.84498(19) 0.25180(9) 0.0811(5) Uani d . 1 . . O
  C1 0.7656(4) 1.0832(4) 0.42183(19) 0.1061(10) Uani d . 1 . . C
  H1A 0.7604 1.1679 0.3821 0.127 Uiso calc R 1 . . H
  H1B 0.9014 1.0572 0.4387 0.127 Uiso calc R 1 . . H
  H1C 0.7013 1.1261 0.4642 0.127 Uiso calc R 1 . . H
  C2 0.6635(3) 0.9264(3) 0.39173(15) 0.0829(7) Uani d . 1 . . C
  H2A 0.6550 0.8469 0.4337 0.100 Uiso calc R 1 . . H
  H2B 0.7422 0.8731 0.3552 0.100 Uiso calc R 1 . . H
  C3 0.4614(3) 0.9583(2) 0.35393(11) 0.0538(5) Uani d . 1 . . C
  N1 0.3803(2) 1.10689(19) 0.34601(10) 0.0630(5) Uani d . 1 . . N
  N2 0.2013(2) 1.07601(19) 0.30454(10) 0.0605(5) Uani d . 1 . . N
  H2 0.1164 1.1546 0.2909 0.073 Uiso calc R 1 . . H
  C4 0.1730(3) 0.9116(2) 0.28774(11) 0.0539(5) Uani d . 1 . . C
  N3 0.3423(2) 0.83473(17) 0.31990(9) 0.0502(4) Uani d . 1 . . N
  C5 0.3778(3) 0.6505(2) 0.31894(12) 0.0630(5) Uani d . 1 . . C
  H5A 0.5136 0.6301 0.3087 0.076 Uiso calc R 1 . . H
  H5B 0.2916 0.5998 0.2775 0.076 Uiso calc R 1 . . H
  C6 0.3422(3) 0.5636(2) 0.39307(12) 0.0620(5) Uani d . 1 . . C
  H6A 0.3715 0.4429 0.3888 0.074 Uiso calc R 1 . . H
  H6B 0.4338 0.6102 0.4339 0.074 Uiso calc R 1 . . H
  C7 0.1346(3) 0.5825(2) 0.41489(11) 0.0600(5) Uani d . 1 . . C
  H7A 0.0421 0.5404 0.3733 0.072 Uiso calc R 1 . . H
  H7B 0.1070 0.7028 0.4218 0.072 Uiso calc R 1 . . H
  C8 0.1017(3) 0.4874(2) 0.48744(12) 0.0637(6) Uani d . 1 . . C
  H8A 0.1225 0.3664 0.4794 0.076 Uiso calc R 1 . . H
  H8B 0.1994 0.5249 0.5282 0.076 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  O1 0.0786(10) 0.0590(9) 0.0969(11) -0.0137(7) -0.0332(8) 0.0029(8)
  C1 0.0759(17) 0.114(2) 0.119(2) -0.0185(15) -0.0318(15) -0.0050(18)
  C2 0.0605(13) 0.0756(15) 0.1065(19) -0.0005(11) -0.0212(12) 0.0103(13)
  C3 0.0523(10) 0.0462(10) 0.0612(11) -0.0002(8) -0.0030(9) 0.0027(8)
  N1 0.0578(10) 0.0460(9) 0.0810(12) -0.0022(7) -0.0138(8) -0.0008(8)
  N2 0.0521(9) 0.0418(8) 0.0836(12) 0.0025(7) -0.0119(8) 0.0045(7)
  C4 0.0555(11) 0.0449(10) 0.0586(11) -0.0040(8) -0.0073(9) 0.0057(8)
  N3 0.0571(9) 0.0383(8) 0.0540(9) 0.0013(6) -0.0005(7) 0.0014(6)
  C5 0.0772(13) 0.0420(10) 0.0693(13) 0.0083(10) 0.0048(10) -0.0038(9)
  C6 0.0715(13) 0.0399(10) 0.0727(13) 0.0058(9) -0.0014(10) 0.0072(9)
  C7 0.0674(13) 0.0481(11) 0.0613(12) -0.0014(9) -0.0094(9) 0.0085(9)
  C8 0.0662(11) 0.0515(11) 0.0700(13) -0.0027(9) -0.0096(10) 0.0128(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  O1 C4 . 1.224(2) y
  C1 C2 . 1.480(3) y
  C1 H1A . 0.960 ?
  C1 H1B . 0.960 ?
  C1 H1C . 0.960 ?
  C2 C3 . 1.482(3) y
  C2 H2A . 0.970 ?
  C2 H2B . 0.970 ?
  C3 N1 . 1.288(2) y
  C3 N3 . 1.359(2) y
  N1 N2 . 1.372(2) y
  N2 C4 . 1.330(2) y
  N2 H2 . 0.860 ?
  C4 N3 . 1.367(2) y
  N3 C5 . 1.463(2) y
  C5 C6 . 1.509(3) y
  C5 H5A . 0.970 ?
  C5 H5B . 0.970 ?
  C6 C7 . 1.505(3) y
  C6 H6A . 0.970 ?
  C6 H6B . 0.970 ?
  C7 C8 . 1.512(3) y
  C7 H7A . 0.970 ?
  C7 H7B . 0.970 ?
  C8 C8 3_566 1.504(4) y
  C8 H8A . 0.970 ?
  C8 H8B . 0.970 ?
_cod_database_code 2202436