#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010428.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_2010428
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1995
_journal_volume 51
_journal_page_first  285
_journal_page_last  287
_publ_section_title
;
3-(4-Pyridinyl)-5,6,7,8-tetrahydro-9H-1,2,4-triazolo[4,3-a][1,3]diazepine
 Monohydrate
;
_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
  'G\/lowka, M.L.'
_chemical_formula_sum            'C11 H15 N5 O'
_[local]_cod_chemical_formula_sum_orig 'C11 H15 N5 O1'
_chemical_formula_weight  233.3
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,1/2-y,1/2+z'
  '-x,-y,-z'
  '-x,1/2+y,1/2-z'
_cell_length_a  7.0250(10)
_cell_length_b  15.417(3)
_cell_length_c  11.111(2)
_cell_angle_alpha  90
_cell_angle_beta  102.380(10)
_cell_angle_gamma  90
_cell_volume  1175.4(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.318
_refine_ls_R_factor_obs  0.0485
_refine_ls_wR_factor_obs  0.0594
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  O(1) .8406(4) .3884(2) .2130(3)
  N(1) .7152(4) .4402(2) .5001(2)
  N(2) .8711(4) .3932(2) .4750(2)
  C(3) .9782(4) .3678(2) .5801(2)
  N(4) .9009(3) .3974(2) .6766(2)
  C(5) .9999(4) .4056(2) .8076(3)
  C(6) .8762(5) .3774(3) .8963(3)
  C(7) .7107(5) .4399(3) .9031(3)
  C(8) .5533(3) .4443(3) .7855(3)
  N(9) .6178(4) .4854(2) .6821(2)
  C(10) .7375(4) .4422(2) .6209(2)
  C(31) 1.1501(4) .3119(2) .5906(2)
  C(32) 1.2773(5) .3228(2) .5122(3)
  C(33) 1.4358(5) .2683(2) .5219(3)
  N(34) 1.4754(5) .2041(2) .6051(3)
  C(35) 1.3489(6) .1931(2) .6773(3)
  C(36) 1.1881(5) .2443(2) .6750(3)
  H(01) .853(6) .388(3) .296(4)
  H(02) .734(8) .363(4) .185(5)
  H(32) 1.259(6) .362(3) .452(4)
  H(33) 1.536(6) .275(3) .470(3)
  H(35) 1.374(6) .147(3) .740(4)
  H(36) 1.105(5) .229(2) .724(3)
  H(51) 1.124(5) .373(2) .815(3)
  H(52) 1.047(6) .468(3) .828(4)
  H(61) .823(6) .314(3) .871(4)
  H(62) .951(4) .376(2) .978(3)
  H(71) .651(5) .427(2) .972(3)
  H(72) .780(7) .503(3) .928(4)
  H(81) .436(5) .476(2) .805(3)
  H(82) .495(6) .384(3) .758(3)
  H(9) .521(5) .503(2) .632(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  N(1) N(2) . . 1.390(4) yes
  N(1) C(10) . . 1.318(4) yes
  N(2) C(3) . . 1.307(3) yes
  C(3) N(4) . . 1.378(4) yes
  N(4) C(10) . . 1.369(3) yes
  N(9) C(10) . . 1.363(4) yes
  C(3) C(31) . . 1.469(4) no
  C(6) C(7) . . 1.524(5) no
  C(8) N(9) . . 1.466(4) no
  C(31) C(32) . . 1.386(5) no
  C(32) C(33) . . 1.381(5) no
  N(34) C(35) . . 1.329(5) no
  N(4) C(5) . . 1.478(3) no
  C(5) C(6) . . 1.511(5) no
  C(7) C(8) . . 1.522(4) no
  C(31) C(36) . . 1.388(4) no
  C(33) N(34) . . 1.341(5) no
  C(35) C(36) . . 1.374(5) no
_cod_database_code 2010428