#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2006517.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_2006517
_journal_name_full   'Acta Crystallographica'
_journal_year   1997
_journal_volume   C53
_journal_page_first   1273
_journal_page_last   1275
_publ_section_title
;
N-(2-Pyridyl)urea
;
loop_
_publ_author_name
  'Velichka Velikova'
  'Olyana Angelova'
  'Krassimir Kossev'
_chemical_formula_sum   'C6 H7 N3 O'
_chemical_formula_structural   '(C5 N H4) N H C  (N H2) O'
_chemical_formula_weight   137.14
_symmetry_cell_setting   monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
loop_
_symmetry_equiv_pos_as_xyz
  +x,+y,+z
  -x,+y,1/2-z
  1/2+x,1/2+y,+z
  1/2-x,1/2+y,1/2-z
  -x,-y,-z
  +x,-y,1/2+z
  1/2-x,1/2-y,-z
  1/2+x,1/2-y,1/2+z
_cell_length_a   13.339(4)
_cell_length_b   5.480(2)
_cell_length_c   18.208(5)
_cell_angle_alpha   90
_cell_angle_beta   93.73(2)
_cell_angle_gamma   90
_cell_volume   1328.0(10)
_cell_formula_units_Z   8
_cell_measurement_temperature   292
_exptl_crystal_density_diffrn   1.371
_diffrn_ambient_temperature   292
_refine_ls_R_factor_obs  .039
_refine_ls_wR_factor_obs  .053
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
  O1  .3794(2)  .6676(2)  .0001(2)  .0502(2) Uani ? ?
  N1  .2734(2)  .1358(2)  .1398(2)  .0439(3) Uani ? ?
  N2  .2624(2)  .4870(2)  .0652(2)  .0420(2) Uani ? ?
  N3  .4215(2)  .3178(2)  .0602(2)  .0510(3) Uani ? ?
  C1  .3578(2)  .4947(2)  .0402(2)  .0386(3) Uani ? ?
  C2  .2188(2)  .3194(2)  .1106(2)  .0375(3) Uani ? ?
  C3  .1175(2)  .3516(3)  .1238(2)  .0475(3) Uani ? ?
  C4  .07270(10)
   .1882(3)  .1680(2)  .0542(4) Uani ? ?
  C5  .12820(10)
   -.0027(3)  .1990(2)  .0547(4) Uani ? ?
  C6  .22730(10)
   -.0217(2)  .1833(2)  .0501(3) Uani ? ?
  HN21  .2199(14)  .602(4)  .0457(10)  .0506 Uiso ? N2
  HN31  .3999(14)  .198(3)  .0910(10)  .0506 Uiso ? N3
  HN32  .4838(15)  .318(3)  .0413(11)  .0506 Uiso ? N3
  H3  .0815(13)  .490(3)  .1007(10)  .0506 Uiso ? C3
  H4  -.0003(13)  .210(4)  .1770(9)  .0506 Uiso ? C4
  H5  .0985(14)  -.126(3)  .2321(10)  .0506 Uiso ? C5
  H6  .2716(15)  -.157(3)  .2016(10)  .0506 Uiso ? C6
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  .0329(4)  .0510(5)  .0680(5)  .0070(4)  .0138(4)  .0202(4)
  N1  .0434(5)  .0417(5)  .0470(5)  .0041(5)  .0058(4)  .0067(5)
  N2  .0309(4)  .0429(5)  .0533(5)  .0081(4)  .0113(4)  .0119(5)
  N3  .0295(4)  .0558(6)  .0684(6)  .0098(5)  .0078(5)  .0190(6)
  C1  .0298(5)  .0420(6)  .0443(5)  .0030(5)  .0043(4)  .0028(5)
  C2  .0361(5)  .0384(6)  .0382(5)  .0011(5)  .0049(4)  .0011(5)
  C3  .0376(6)  .0541(7)  .0519(6)  .0041(6)  .0112(5)  .0069(6)
  C4  .0435(6)  .0646(8)  .0558(7)  -.0063(7)  .0134(5)  .0029(7)
  C5  .0619(7)  .0533(8)  .0501(6)  -.0132(7)  .0136(6)  .0059(7)
  C6  .0597(7)  .0433(7)  .0478(6)  .0014(6)  .0067(6)  .0086(6)
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
  O1 C1 . 1 1.242(2) yes
  N1 C2 . 1 1.332(2) yes
  N1 C6 . 1 1.347(2) yes
  N2 C1 . 1 1.3790(10)
  yes
  N2 C2 . 1 1.389(2) yes
  N2 HN21 . 1  .90(2) no
  N3 C1 . 1 1.325(2) yes
  N3 HN31 . 1  .92(2) no
  N3 HN32 . 1  .92(2) no
  C2 C3 . 1 1.400(2) yes
  C3 C4 . 1 1.367(2) yes
  C3 H3 . 1  .98(2) no
  C4 C5 . 1 1.381(2) yes
  C4 H4 . 1 1.01(2) no
  C5 C6 . 1 1.374(2) yes
  C5 H5 . 1 1.00(2) no
  C6 H6 . 1  .99(2) no