#------------------------------------------------------------------------------
#$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007154.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_2007154
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1998
_journal_volume 54
_journal_page_first  547
_journal_page_last  550
_publ_section_title
;
Two New Structures of 5-Nitrouracil
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Kennedy, Alan R. '
  'Okoth, Maurice O.'
  'Sheen, David B.'
  'Sherwood, John N.'
  'Vrcelj, Ranko M.'
_chemical_formula_moiety  'C4 H3 N3 O4, C2 H6 O1 S1'
_chemical_formula_sum            'C6 H9 N3 O5 S'
_[local]_cod_chemical_formula_sum_orig 'C6 H9 N3 O5 S1 '
_chemical_formula_weight  235.21
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  '  +x,  +y,  +z'
  '1/2-x,1/2+y,1/2-z'
  '  -x,  -y,  -z'
  '1/2+x,1/2-y,1/2+z'
_cell_length_a  8.8580(10)
_cell_length_b  6.9619(6)
_cell_length_c  15.8220(10)
_cell_angle_alpha  90
_cell_angle_beta  95.823(8)
_cell_angle_gamma  90
_cell_volume  970.70(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  295
_exptl_crystal_density_diffrn  1.609
_exptl_crystal_density_meas  none
_diffrn_ambient_temperature  295
_refine_ls_R_factor_obs  .0297
_refine_ls_wR_factor_obs  .0492
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
  S1  .74755(4) 1.37225(5)  .46078(2)  .0376(3) Uani ? ?
  O1  .90450(10)
  .3331(2)  .70742(7)  .0476(5) Uani ? ?
  O2 1.27420(10)
  .6491(2)  .87107(9)  .0612(6) Uani ? ?
  O3  .67840(10)
  .5690(2)  .63578(8)  .0553(6) Uani ? ?
  O4  .7438(2)  .8616(2)  .61533(9)  .0671(8) Uani ? ?
  O5  .72100(10)
  1.34370(10)
  .36490(6)  .0399(5) Uani ? ?
  N1 1.08380(10)
  .4962(2)  .79035(7)  .0367(5) Uani ? ?
  N2 1.09990(10)
  .8284(2)  .79110(7)  .0359(5) Uani ? ?
  N3  .76660(10)
  .7034(2)  .64869(7)  .0408(6) Uani ? ?
  C1  .95610(10)
  .4872(2)  .73185(8)  .0334(6) Uani ? ?
  C2 1.1617(2)  .6558(2)  .82096(9)  .0382(6) Uani ? ?
  C3  .9760(2)  .8389(2)  .73547(8)  .0344(6) Uani ? ?
  C4  .90140(10)
  .6783(2)  .70557(8)  .0332(6) Uani ? ?
  C5  .6146(2) 1.2221(3)  .50610(10)
  .0529(9) Uani ? ?
  C6  .9134(2) 1.2380(4)  .49370(10)
  .0596(10) Uani ? ?
  H1 1.124(2)  .385(3)  .8080(10)
  .047(5) Uiso ? ?
  H2 1.142(2)  .926(3)  .8130(10)
  .048(5) Uiso ? ?
  H3  .944(2)  .956(3)  .7182(10)  .039(4) Uiso ? ?
  H4  .634(2) 1.221(3)  .5660(10)
  .073(6) Uiso ? ?
  H5  .627(3) 1.100(4)  .484(2)  .085(8) Uiso ? ?
  H6  .524(3) 1.268(4)  .495(2)  .086(7) Uiso ? ?
  H7  .888(3) 1.107(4)  .473(2)  .091(8) Uiso ? ?
  H8  .923(2) 1.245(3)  .553(2)  .079(6) Uiso ? ?
  H9  .987(3) 1.300(3)  .4750(10)
  .068(6) Uiso ? ?
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
  S1  .0489(2)  .0281(2)  .0353(2)  -.00400(10)
  .00130(10)
  -.00120(10)
  O1  .0567(6)  .0317(5)  .0533(6)  -.0087(5)  -.0007(5)  -.0057(4)
  O2  .0579(7)  .0460(7)  .0727(8)  -.0025(5)  -.0275(6)  .0024(5)
  O3  .0470(6)  .0592(7)  .0571(7)  -.0115(5)  -.0078(5)  -.0038(5)
  O4  .0606(8)  .0618(8)  .0739(9)  .0009(6)  -.0183(7)  .0279(6)
  O5  .0541(6)  .0292(5)  .0343(5)  .0011(4)  -.0054(4)  .0019(4)
  N1  .0431(6)  .0247(6)  .0409(6)  .0012(5)  -.0023(5)  .0021(4)
  N2  .0427(6)  .0248(5)  .0391(6)  -.0039(5)  -.0007(5)  -.0030(4)
  N3  .0389(6)  .0471(7)  .0357(6)  .0004(5)  .0002(5)  .0020(5)
  C1  .0385(7)  .0304(6)  .0317(6)  -.0028(5)  .0049(5)  -.0007(5)
  C2  .0404(7)  .0319(7)  .0410(7)  -.0011(5)  -.0018(6)  .0009(5)
  C3  .0399(7)  .0272(6)  .0364(6)  .0025(5)  .0049(5)  .0017(5)
  C4  .0351(6)  .0327(6)  .0314(6)  .0000(5)  .0010(5)  .0007(5)
  C5  .0528(10)  .0520(10)
  .0541(9)  -.0077(8)  .0055(8)  .0111(8)
  C6  .0464(9)  .085(2)  .0450(9)  .0030(10)  -.0090(7)  .0015(9)
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
  S1 O5 ? ? 1.5250(10)
  no
  S1 C5 ? ? 1.779(2) no
  S1 C6 ? ? 1.774(2) no
  O1 C1 ? ? 1.214(2) yes
  O2 C2 ? ? 1.210(2) yes
  O3 N3 ? ? 1.223(2) yes
  O4 N3 ? ? 1.229(2) yes
  N1 C1 ? ? 1.389(2) yes
  N1 C2 ? ? 1.370(2) yes
  N1 H1 ? ?  .88(2) no
  N2 C2 ? ? 1.384(2) yes
  N2 C3 ? ? 1.337(2) yes
  N2 H2 ? ?  .83(2) no
  N3 C4 ? ? 1.432(2) yes
  C1 C4 ? ? 1.462(2) yes
  C3 C4 ? ? 1.359(2) yes
  C3 H3 ? ?  .90(2) no
  C5 H4 ? ?  .95(2) no
  C5 H5 ? ?  .93(3) no
  C5 H6 ? ?  .86(3) no
  C6 H7 ? ?  .99(3) no
  C6 H8 ? ?  .94(2) no
  C6 H9 ? ?  .86(2) no