#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200524.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_2200524
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o783
_journal_page_last  o785
_publ_section_title
;
3-Pyridylmethyl urea dihydrate
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
  'Harrison, William T. A.'
_chemical_name_common  '3-Pyridylmethyl urea dihydrate'
_chemical_formula_moiety  'C13 N4 O H14, 2H2 O'
_chemical_formula_sum  'C13 H18 N4 O3'
_chemical_formula_iupac  'C13 N4 O H14, 2H2 O'
_chemical_formula_weight  278.31
_symmetry_cell_setting  'monoclinic'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  16.5784(11)
_cell_length_b  7.1077(5)
_cell_length_c  12.1751(8)
_cell_angle_alpha  90.00
_cell_angle_beta  95.475(2)
_cell_angle_gamma  90.00
_cell_volume  1428.10(17)
_cell_formula_units_Z  4
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  1.294
_diffrn_ambient_temperature  298(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  .0000  .23678(16)  .2500  .0588(4) Uani d S 1 . . O
  O2  -.05686(7)  -.09244(14)  .12998(10)  .0656(3) Uani d . 1 . . O
  H2  -.0985(12)  -.071(3)  .0759(16)  .092(6) Uiso d . 1 . . H
  H3  -.0441(10)  .013(3)  .1631(15)  .091(6) Uiso d . 1 . . H
  N1  .03712(6)  .51349(15)  .33376(10)  .0532(3) Uani d . 1 . . N
  H1  .0367(8)  .635(2)  .3282(12)  .064(4) Uiso d . 1 . . H
  N2  .31436(6)  .50382(16)  .46439(10)  .0609(4) Uani d . 1 . . N
  C1  .0000  .4118(2)  .2500  .0457(4) Uani d S 1 . . C
  C2  .08796(7)  .43039(18)  .42404(10)  .0502(3) Uani d . 1 . . C
  H21  .0693  .3034  .4362  .060 Uiso calc R 1 . . H
  H22  .0823  .5022  .4906  .060 Uiso calc R 1 . . H
  C3  .17641(7)  .42391(16)  .40382(9)  .0432(3) Uani d . 1 . . C
  C4  .20244(8)  .34010(19)  .31077(11)  .0554(4) Uani d . 1 . . C
  H41  .1652  .2845  .2587  .066 Uiso calc R 1 . . H
  C5  .28325(8)  .3393(2)  .29560(12)  .0619(4) Uani d . 1 . . C
  H51  .3014  .2836  .2334  .074 Uiso calc R 1 . . H
  C6  .33701(8)  .4222(2)  .37403(13)  .0620(4) Uani d . 1 . . C
  H61  .3918  .4211  .3633  .074 Uiso calc R 1 . . H
  C7  .23506(7)  .50289(17)  .47739(10)  .0504(3) Uani d . 1 . . C
  H71  .2185  .5594  .5404  .060 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  .0602(8)  .0390(7)  .0722(8)  .000  -.0191(6)  .000
  O2  .0662(7)  .0480(6)  .0775(7)  .0036(5)  -.0202(5)  .0040(5)
  N1  .0464(6)  .0414(6)  .0686(7)  .0029(4)  -.0111(5)  -.0060(5)
  N2  .0459(7)  .0640(8)  .0697(8)  -.0070(5)  -.0101(5)  .0047(6)
  C1  .0334(8)  .0415(9)  .0609(10)  .000  -.0021(7)  .000
  C2  .0430(7)  .0538(7)  .0525(7)  -.0008(5)  -.0020(5)  -.0048(6)
  C3  .0433(7)  .0379(6)  .0471(6)  .0002(5)  -.0027(5)  .0019(5)
  C4  .0520(8)  .0575(8)  .0553(7)  -.0006(6)  -.0018(6)  -.0088(6)
  C5  .0575(9)  .0676(9)  .0614(8)  .0070(7)  .0108(7)  -.0008(7)
  C6  .0433(7)  .0663(9)  .0767(9)  .0023(6)  .0076(6)  .0161(8)
  C7  .0487(7)  .0510(7)  .0499(7)  -.0015(5)  -.0044(5)  -.0016(5)
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 C1 . 1.244(2) yes
  O2 H2 .  .92(2) ?
  O2 H3 .  .87(2) ?
  N1 C1 . 1.3495(13) yes
  N1 C2 . 1.4459(17) yes
  N1 H1 .  .866(16) ?
  N2 C6 . 1.3294(19) yes
  N2 C7 . 1.3391(16) yes
  C1 N1 2 1.3495(13) yes
  C2 C3 . 1.5105(17) yes
  C2 H21 .  .9700 ?
  C2 H22 .  .9700 ?
  C3 C7 . 1.3772(16) yes
  C3 C4 . 1.3848(17) yes
  C4 C5 . 1.3697(19) yes
  C4 H41 .  .9300 ?
  C5 C6 . 1.375(2) yes
  C5 H51 .  .9300 ?
  C6 H61 .  .9300 ?
  C7 H71 .  .9300 ?