#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/15/2011590.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_2011590
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  1418
_journal_page_last  1419
_publ_section_title
;
catena-Poly[[diaqualithium(I)]-\m-[9H-purine-2,6(1H,3H)-dionato-O^2^:N^7^]]
;
loop_
_publ_author_name
  'Okabe, Nobuo'
  'Tsujita, Michihiro'
_chemical_formula_moiety  'C5 H7 Li N4 O4 '
_chemical_formula_sum            'C5 H7 Li N4 O4'
_[local]_cod_chemical_formula_sum_orig 'C5 H7 Li N4 O4 '
_chemical_formula_iupac  '[Li (C5 H3 N4 O2 )(H2 O)2]'
_chemical_formula_weight  194.08
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
_cell_length_a  5.4017(5)
_cell_length_b  8.3903(7)
_cell_length_c  4.6325(4)
_cell_angle_alpha  102.237(7)
_cell_angle_beta  93.676(8)
_cell_angle_gamma  104.154(6)
_cell_volume  197.46(3)
_cell_formula_units_Z  1
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.632
_diffrn_ambient_temperature  293(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
  Li1  .5000(10)  .5000(6)  .5001(13)  .0304(12) Uani d . 1 . . Li
  O1  .2554(4)  -.3906(3)  .3795(6)  .0326(6) Uani d . 1 . . O
  O2  .6462(4)  .1030(3)  .1529(5)  .0325(6) Uani d . 1 . . O
  O3  .7090(5)  .6592(3)  .8618(5)  .0341(6) Uani d D 1 . . O
  H31  .751(10)  .592(6)  .963(11)  .054 Uiso d D 1 . . H
  H32  .854(7)  .695(6)  .797(11)  .054 Uiso d D 1 . . H
  O4  .7537(4)  .4451(3)  .2435(5)  .0309(5) Uani d D 1 . . O
  H41  .913(6)  .482(6)  .320(11)  .054 Uiso d D 1 . . H
  H42  .727(10)  .336(3)  .194(13)  .054 Uiso d D 1 . . H
  N1  .4430(5)  -.1383(3)  .2833(7)  .0256(6) Uani d . 1 . . N
  H1  .5356  -.1904  .1748  .031 Uiso calc R 1 . . H
  N3  .1145(5)  -.1657(3)  .5998(6)  .0260(6) Uani d . 1 . . N
  N7  .3050(6)  .2707(4)  .5623(7)  .0304(6) Uani d . 1 . . N
  N9  .0275(5)  .1067(4)  .7833(6)  .0300(6) Uani d . 1 . . N
  H9  -.0906  .0779  .8926  .036 Uiso calc R 1 . . H
  C2  .2662(5)  -.2344(4)  .4279(7)  .0245(7) Uani d . 1 . . C
  C4  .1513(5)  .0030(4)  .6187(7)  .0223(6) Uani d . 1 . . C
  C5  .3236(5)  .1062(4)  .4826(7)  .0222(6) Uani d . 1 . . C
  C6  .4839(6)  .0325(4)  .2973(7)  .0218(6) Uani d . 1 . . C
  C8  .1259(7)  .2641(4)  .7419(8)  .0320(7) Uani d . 1 . . C
  H8  .0721  .3579  .8315  .038 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
  Li1  .029(3)  .019(2)  .047(3)  .009(2)  .010(2)  .012(2)
  O1  .0289(11)  .0161(11)  .0547(15)  .0070(9)  .0093(11)  .0101(10)
  O2  .0335(12)  .0251(12)  .0436(14)  .0088(9)  .0271(11)  .0105(10)
  O3  .0390(14)  .0328(14)  .0336(14)  .0109(11)  .0156(11)  .0100(11)
  O4  .0280(11)  .0222(11)  .0432(14)  .0048(9)  .0143(10)  .0081(10)
  N1  .0255(11)  .0191(12)  .0345(14)  .0082(9)  .0143(11)  .0059(10)
  N3  .0255(13)  .0207(13)  .0348(14)  .0053(10)  .0121(11)  .0117(11)
  N7  .0357(14)  .0232(14)  .0361(15)  .0099(11)  .0189(12)  .0083(12)
  N9  .0303(13)  .0261(13)  .0372(15)  .0084(11)  .0217(12)  .0089(11)
  C2  .0228(14)  .0198(15)  .0323(17)  .0054(11)  .0073(13)  .0082(13)
  C4  .0220(14)  .0240(14)  .0229(15)  .0086(11)  .0095(13)  .0048(11)
  C5  .0230(14)  .0180(13)  .0266(15)  .0045(11)  .0105(13)  .0066(12)
  C6  .0217(13)  .0183(14)  .0270(15)  .0056(11)  .0107(12)  .0062(11)
  C8  .0385(17)  .0228(16)  .0387(18)  .0123(13)  .0197(15)  .0064(13)
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
  Li1 O1 1_565 1.901(5) yes
  Li1 O3 . 1.985(6) yes
  Li1 O4 . 1.946(6) yes
  Li1 N7 . 2.043(6) yes
  O1 C2 . 1.268(4) ?
  O1 Li1 1_545 1.901(5) ?
  O2 C6 . 1.247(4) ?
  O3 H31 .  .86(3) ?
  O3 H32 .  .86(3) ?
  O4 H41 .  .87(3) ?
  O4 H42 .  .86(3) ?
  N1 C6 . 1.382(4) ?
  N1 C2 . 1.395(4) ?
  N1 H1 .  .86 ?
  N3 C2 . 1.326(4) ?
  N3 C4 . 1.363(4) ?
  N7 C8 . 1.314(5) ?
  N7 C5 . 1.382(4) ?
  N9 C8 . 1.357(4) ?
  N9 C4 . 1.362(4) ?
  N9 H9 .  .86 ?
  C4 C5 . 1.388(4) ?
  C5 C6 . 1.415(4) ?
  C8 H8 .  .93 ?
_cod_database_code 2011590