#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013728.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_2013728
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2004
_journal_volume  60
_journal_page_first  o44
_journal_page_last  o46
_publ_section_title
;
Two hydrates of 6-methoxypurine
;
loop_
_publ_author_name
  'Natalya Fridman'
  'Moshe Kapon'
  'Menahem Kaftory'
_chemical_formula_moiety  'C6 H6 N4 O, 3H2 O'
_chemical_formula_sum  'C6 H12 N4 O4'
_chemical_formula_iupac  'C6 H6 N4 O, 3H2 O'
_chemical_formula_weight  204.20
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  6.8370(10)
_cell_length_b  7.819(2)
_cell_length_c  10.281(2)
_cell_angle_alpha  70.13(2)
_cell_angle_beta  75.49(2)
_cell_angle_gamma  80.29(2)
_cell_volume  498.29(18)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.361
_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
  O1 0.19668(16) 0.30631(14) 0.74931(11) 0.0533(3) Uani d . 1 . . O
  N1 0.25371(17) 0.29417(17) 0.52070(13) 0.0446(3) Uani d . 1 . . N
  N2 0.29658(17) 0.56566(17) 0.31939(12) 0.0447(3) Uani d . 1 . . N
  N3 0.26624(17) 0.83905(17) 0.38841(13) 0.0462(4) Uani d . 1 . . N
  H3N 0.2840 0.9223 0.3074 0.069 Uiso calc R 1 . . H
  N4 0.20967(18) 0.71038(17) 0.62353(13) 0.0458(4) Uani d . 1 . . N
  C1 0.2274(2) 0.3883(2) 0.60997(15) 0.0406(4) Uani d . 1 . . C
  C2 0.2869(2) 0.3871(2) 0.38155(16) 0.0481(4) Uani d . 1 . . C
  H2 0.3053 0.3174 0.3212 0.072 Uiso calc R 1 . . H
  C3 0.26780(19) 0.65585(19) 0.41363(15) 0.0377(4) Uani d . 1 . . C
  C4 0.23320(18) 0.57715(19) 0.55911(14) 0.0386(4) Uani d . 1 . . C
  C5 0.2312(2) 0.8630(2) 0.51637(16) 0.0497(4) Uani d . 1 . . C
  H5 0.2230 0.9770 0.5281 0.075 Uiso calc R 1 . . H
  C6 0.1843(3) 0.1112(2) 0.80051(19) 0.0668(5) Uani d . 1 . . C
  H6a 0.0612 0.0846 0.7856 0.100 Uiso calc R 1 . . H
  H6b 0.1850 0.0664 0.8997 0.100 Uiso calc R 1 . . H
  H6c 0.2986 0.0530 0.7503 0.100 Uiso calc R 1 . . H
  O1W 0.06376(19) 0.67067(18) 0.91286(14) 0.0568(4) Uani d . 1 . . O
  O2W 0.60220(19) 0.3358(2) 0.98014(14) 0.0608(4) Uani d . 1 . . O
  O3W 0.2944(2) 0.1132(2) 0.13579(15) 0.0769(5) Uani d . 1 . . O
  H1Wa 0.117(4) 0.674(3) 0.819(3) 0.131(9) Uiso d . 1 . . H
  H1Wb 0.191(6) 0.683(5) 0.956(4) 0.066(10) Uiso d P 0.50 . . H
  H1Wc 0.029(6) 0.565(5) 0.961(4) 0.071(14) Uiso d P 0.50 . . H
  H2Wa 0.644(3) 0.352(3) 0.887(3) 0.105(8) Uiso d . 1 . . H
  H2Wb 0.574(11) 0.471(13) 0.995(9) 0.20(3) Uiso d P 0.50 . . H
  H2Wc 0.683(16) 0.242(16) 1.003(11) 0.32(6) Uiso d P 0.50 . . H
  H3Wa 0.180(5) 0.178(4) 0.120(3) 0.163(13) Uiso d . 1 . . H
  H3Wb 0.395(4) 0.175(3) 0.082(2) 0.095(7) 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 0.0736(7) 0.0421(7) 0.0385(6) -0.0142(5) -0.0107(5) -0.0018(5)
  N1 0.0521(7) 0.0379(8) 0.0443(8) -0.0073(6) -0.0086(5) -0.0130(6)
  N2 0.0486(7) 0.0465(9) 0.0369(7) -0.0052(5) -0.0078(5) -0.0107(6)
  N3 0.0531(8) 0.0379(8) 0.0401(7) -0.0059(5) -0.0095(5) -0.0022(6)
  N4 0.0578(8) 0.0379(8) 0.0398(7) -0.0053(6) -0.0064(5) -0.0119(6)
  C1 0.0395(8) 0.0397(10) 0.0380(8) -0.0063(6) -0.0076(6) -0.0052(7)
  C2 0.0551(9) 0.0467(10) 0.0447(9) -0.0056(7) -0.0091(7) -0.0174(8)
  C3 0.0357(7) 0.0354(9) 0.0389(8) -0.0030(6) -0.0072(6) -0.0080(7)
  C4 0.0392(8) 0.0376(9) 0.0373(8) -0.0044(6) -0.0072(6) -0.0096(7)
  C5 0.0589(10) 0.0380(10) 0.0507(10) -0.0028(7) -0.0098(7) -0.0139(8)
  C6 0.0895(13) 0.0430(11) 0.0562(11) -0.0200(9) -0.0162(9) 0.0067(8)
  O1W 0.0659(8) 0.0577(9) 0.0424(7) -0.0096(6) -0.0084(6) -0.0103(6)
  O2W 0.0698(8) 0.0679(10) 0.0415(7) -0.0143(7) -0.0068(5) -0.0125(6)
  O3W 0.0655(9) 0.0673(9) 0.0683(9) -0.0104(7) -0.0094(7) 0.0153(7)
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 . 1.3333(17) ?
  O1 C6 . 1.444(2) ?
  N1 C1 . 1.3220(19) ?
  N1 C2 . 1.3463(19) ?
  N2 C2 . 1.3287(19) ?
  N2 C3 . 1.3405(18) ?
  N3 C5 . 1.348(2) ?
  N3 C3 . 1.3649(19) ?
  N3 H3N . 0.8600 ?
  N4 C5 . 1.3207(19) ?
  N4 C4 . 1.3816(19) ?
  C1 C4 . 1.393(2) ?
  C2 H2 . 0.9300 ?
  C3 C4 . 1.385(2) ?
  C5 H5 . 0.9300 ?
  C6 H6a . 0.9600 ?
  C6 H6b . 0.9600 ?
  C6 H6c . 0.9600 ?
  O1W H1Wa . 0.93(3) ?
  O1W H1Wb . 1.11(4) ?
  O1W H1Wc . 0.84(3) ?
  O2W H2Wa . 0.90(3) ?
  O2W H2Wb . 1.10(10) ?
  O2W H2Wc . 0.85(10) ?
  O3W H3Wa . 0.87(3) ?
  O3W H3Wb . 0.87(2) ?