#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/02/2200233.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_2200233
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_publ_section_title
;
Lithium orotate monohydrate
;
loop_
_publ_author_name
  'Lutz, Martin'
_chemical_name_common  'Lithium orotate monohydrate'
_chemical_formula_moiety  'Li 1+, C5 H3 N2 O4 1-, H2 O'
_chemical_formula_sum  'C5 H5 Li N2 O5'
_chemical_formula_iupac  'Li 1+, C5 H3 N2 O4 1-, H2 O'
_chemical_formula_weight  180.05
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
_cell_length_a  4.9745(2)
_cell_length_b  5.3035(2)
_cell_length_c  6.7548(2)
_cell_angle_alpha  89.733(2)
_cell_angle_beta  102.717(2)
_cell_angle_gamma  99.6012(13)
_cell_volume  171.305(11)
_cell_formula_units_Z  1
_cell_measurement_temperature  110(2)
_exptl_crystal_density_diffrn  1.745
_diffrn_ambient_temperature  110(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  .4976(3)  .8088(2)  .7934(2)  .0144(3) Uani d . 1 . . O
  O2  .7888(3)  .8660(2) 1.10006(19)  .0134(3) Uani d . 1 . . O
  O3  -.1398(3) 1.3798(3)  .7411(2)  .0144(3) Uani d . 1 . . O
  O4  .3434(3) 1.5475(3) 1.3940(2)  .0146(3) Uani d . 1 . . O
  O5  .9590(3)  .8413(3)  .50562(19)  .0145(3) Uani d . 1 . . O
  N1  .1107(3) 1.4682(3) 1.0664(2)  .0104(3) Uani d . 1 . . N
  N2  .2182(3) 1.1671(3)  .8621(2)  .0101(3) Uani d . 1 . . N
  C1  .5855(3)  .9115(3)  .9669(3)  .0102(3) Uani d . 1 . . C
  C2  .4264(3) 1.1143(3) 1.0188(3)  .0097(3) Uani d . 1 . . C
  C3  .4784(4) 1.2366(3) 1.2017(3)  .0116(3) Uani d . 1 . . C
  C4  .0518(3) 1.3416(3)  .8802(3)  .0102(3) Uani d . 1 . . C
  C5  .3124(3) 1.4253(3) 1.2317(2)  .0104(3) Uani d . 1 . . C
  Li1  .6638(7)  .6384(6)  .6212(5)  .0147(6) Uani d . 1 . . Li
  H1  .0108 1.5639 1.0932  .050 Uiso d . 1 . . H
  H2  .1921 1.0859  .7588  .050 Uiso d . 1 . . H
  H3  .6112 1.1938 1.3084  .050 Uiso d . 1 . . H
  H4 1.0759  .7589  .4932  .050 Uiso d . 1 . . H
  H5  .8892  .8639  .3891  .050 Uiso d . 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  .0168(6)  .0157(6)  .0121(6)  .0078(5)  .0019(5)  -.0039(5)
  O2  .0146(6)  .0167(6)  .0100(6)  .0088(5)  .0006(5)  -.0015(5)
  O3  .0148(6)  .0157(6)  .0119(6)  .0070(5)  -.0019(5)  -.0021(5)
  O4  .0152(6)  .0192(6)  .0101(6)  .0080(5)  .0002(5)  -.0057(5)
  O5  .0156(6)  .0189(6)  .0102(6)  .0085(5)  .0014(5)  -.0011(5)
  N1  .0100(6)  .0112(6)  .0106(7)  .0054(5)  .0010(5)  -.0013(5)
  N2  .0113(6)  .0111(7)  .0081(7)  .0041(5)  .0010(5)  -.0027(5)
  C1  .0102(7)  .0098(7)  .0119(8)  .0034(5)  .0037(6)  -.0004(6)
  C2  .0096(7)  .0102(7)  .0106(8)  .0042(6)  .0032(6)  .0004(6)
  C3  .0112(7)  .0138(8)  .0100(8)  .0056(6)  .0003(6)  -.0012(6)
  C4  .0110(7)  .0112(7)  .0088(8)  .0030(6)  .0023(6)  -.0001(6)
  C5  .0095(7)  .0128(8)  .0087(8)  .0021(6)  .0016(6)  -.0009(6)
  Li1  .0151(14)  .0171(14)  .0124(14)  .0072(11)  .0008(12)  -.0009(11)
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 . 1.250(2) yes
  O1 Li1 . 1.881(3) yes
  O2 C1 . 1.252(2) yes
  O2 H5 1_556 1.9062 no
  O2 H1 1_645 2.0982 no
  O3 C4 . 1.225(2) yes
  O3 Li1 1_465 1.892(3) yes
  O4 C5 . 1.2425(19) yes
  O4 Li1 1_566 1.950(3) yes
  O4 H4 1_466 2.0916 no
  O5 Li1 . 1.973(4) yes
  O5 H2 1_655 2.1444 no
  O5 H4 .  .8016 no
  O5 H5 .  .8045 no
  N1 C5 . 1.373(2) no
  N1 C4 . 1.378(2) no
  N1 H1 .  .8134 no
  N2 C4 . 1.363(2) no
  N2 C2 . 1.372(2) no
  N2 H2 .  .7958 no
  C1 C2 . 1.521(2) no
  C2 C3 . 1.351(2) no
  C3 C5 . 1.441(2) no
  C3 H3 .  .9199 no
  Li1 O3 1_645 1.892(3) no
  Li1 O4 1_544 1.950(3) no
_cod_database_code 2200233