#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013727.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_2013727
_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, 0.5H2 O'
_chemical_formula_sum  'C6 H7 N4 O1.5'
_chemical_formula_weight  158.91
_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  3.8980(10)
_cell_length_b  11.966(2)
_cell_length_c  15.945(3)
_cell_angle_alpha  79.08(2)
_cell_angle_beta  83.54(2)
_cell_angle_gamma  87.09(2)
_cell_volume  725.3(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.455
_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
  O1a 0.6004(4) 0.17735(12) 0.57623(9) 0.0513(4) Uani d . 1 . . O
  N1a 0.3007(5) 0.10988(16) 0.70881(12) 0.0517(5) Uani d . 1 . . N
  N2a 0.3002(5) -0.09016(17) 0.77123(11) 0.0551(5) Uani d . 1 . . N
  N3a 0.6395(5) -0.20579(15) 0.67980(11) 0.0502(5) Uani d . 1 . . N
  H3a 0.6094 -0.2731 0.7096 0.075 Uiso calc PR 0.50 . . H
  N4a 0.8240(4) -0.06582(14) 0.57258(11) 0.0461(4) Uani d . 1 . . N
  H4a 0.9274 -0.0312 0.5250 0.069 Uiso calc PR 0.50 . . H
  C1a 0.5031(5) 0.09128(18) 0.64025(13) 0.0429(5) Uani d . 1 . . C
  C2a 0.2139(6) 0.0187(2) 0.76993(15) 0.0588(6) Uani d . 1 . . C
  H2a 0.0741 0.0343 0.8178 0.088 Uiso calc R 1 . . H
  C3a 0.5068(5) -0.10510(18) 0.70015(13) 0.0437(5) Uani d . 1 . . C
  C4a 0.6192(5) -0.01840(17) 0.63365(12) 0.0402(5) Uani d . 1 . . C
  C5a 0.8262(6) -0.17696(18) 0.60357(14) 0.0501(6) Uani d . 1 . . C
  H5a 0.9466 -0.2301 0.5749 0.075 Uiso calc R 1 . . H
  C6a 0.4507(6) 0.28837(19) 0.58251(16) 0.0599(6) Uani d . 1 . . C
  H61a 0.5320 0.3422 0.5325 0.090 Uiso calc R 1 . . H
  H62a 0.5166 0.3113 0.6328 0.090 Uiso calc R 1 . . H
  H63a 0.2036 0.2856 0.5864 0.078 Uiso calc R 1 . . H
  O1b 0.3055(4) 0.26814(13) 0.99590(9) 0.0581(4) Uani d . 1 . . O
  N1b 0.6583(5) 0.25610(16) 0.87015(12) 0.0526(5) Uani d . 1 . . N
  N2b 0.7657(5) 0.41991(16) 0.75812(11) 0.0511(5) Uani d . 1 . . N
  N3b 0.4729(5) 0.59235(15) 0.79422(11) 0.0496(5) Uani d . 1 . . N
  H3b 0.5360 0.6421 0.7494 0.074 Uiso calc PR 0.50 . . H
  N4b 0.2148(4) 0.51723(15) 0.92284(11) 0.0481(5) Uani d . 1 . . N
  H4b 0.0908 0.5116 0.9715 0.072 Uiso calc PR 0.50 . . H
  C1b 0.4592(5) 0.31604(18) 0.91809(13) 0.0442(5) Uani d . 1 . . C
  C2b 0.7993(6) 0.3108(2) 0.79300(15) 0.0543(6) Uani d . 1 . . C
  H2b 0.9377 0.2661 0.7601 0.081 Uiso calc R 1 . . H
  C3b 0.5617(5) 0.47891(18) 0.80940(13) 0.0425(5) Uani d . 1 . . C
  C4b 0.4021(5) 0.43178(17) 0.88953(12) 0.0409(5) Uani d . 1 . . C
  C5b 0.2680(6) 0.60951(19) 0.86348(14) 0.0520(6) Uani d . 1 . . C
  H5b 0.1705 0.6805 0.8695 0.078 Uiso calc R 1 . . H
  C6b 0.3549(7) 0.1476(2) 1.02206(18) 0.0779(8) Uani d . 1 . . C
  H61b 0.2304 0.1233 1.0775 0.117 Uiso calc R 1 . . H
  H62b 0.5965 0.1294 1.0251 0.117 Uiso calc R 1 . . H
  H63b 0.2710 0.1092 0.9811 0.117 Uiso calc R 1 . . H
  O1Wa -0.1399(19) 0.5447(4) 0.5806(3) 0.0863(14) Uani d P 0.50 . . O
  O1Wb 0.0946(18) 0.5416(4) 0.5868(4) 0.0790(14) Uani d P 0.50 . . O
  H1W -0.034(13) 0.510(4) 0.622(3) 0.121(16) Uiso d . 1 . . H
  H1Wb 0.32(2) 0.550(7) 0.596(5) 0.15(3) Uiso d P 0.50 . . 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
  O1a 0.0628(9) 0.0363(9) 0.0505(9) -0.0013(7) 0.0042(7) -0.0029(7)
  N1a 0.0564(11) 0.0488(12) 0.0474(11) -0.0009(8) 0.0033(9) -0.0078(9)
  N2a 0.0633(12) 0.0532(13) 0.0428(11) -0.0045(9) 0.0071(9) -0.0004(9)
  N3a 0.0625(11) 0.0381(11) 0.0450(11) -0.0050(8) 0.0026(9) 0.0010(8)
  N4a 0.0572(10) 0.0379(11) 0.0404(10) -0.0033(8) 0.0047(8) -0.0055(8)
  C1a 0.0459(11) 0.0412(13) 0.0400(12) -0.0057(9) -0.0047(9) -0.0021(9)
  C2a 0.0656(15) 0.0618(17) 0.0444(13) -0.0001(12) 0.0108(11) -0.0080(12)
  C3a 0.0482(11) 0.0423(13) 0.0386(11) -0.0036(9) -0.0015(9) -0.0032(9)
  C4a 0.0457(11) 0.0379(12) 0.0352(11) -0.0031(9) -0.0010(9) -0.0035(9)
  C5a 0.0626(14) 0.0380(13) 0.0472(13) -0.0021(10) 0.0014(11) -0.0052(10)
  C6a 0.0661(15) 0.0403(13) 0.0698(16) 0.0020(11) -0.0048(12) -0.0042(12)
  O1b 0.0726(10) 0.0471(9) 0.0465(9) -0.0057(7) 0.0025(7) 0.0078(7)
  N1b 0.0603(11) 0.0451(11) 0.0504(11) 0.0031(9) -0.0031(9) -0.0065(9)
  N2b 0.0553(11) 0.0530(12) 0.0420(10) 0.0005(8) 0.0049(8) -0.0076(9)
  N3b 0.0614(11) 0.0407(11) 0.0418(10) -0.0047(8) 0.0048(8) -0.0005(8)
  N4b 0.0576(11) 0.0431(11) 0.0399(10) -0.0021(8) 0.0074(8) -0.0056(8)
  C1b 0.0492(12) 0.0425(13) 0.0393(12) -0.0054(9) -0.0062(9) -0.0016(10)
  C2b 0.0597(14) 0.0512(15) 0.0500(14) 0.0073(11) 0.0002(11) -0.0100(12)
  C3b 0.0489(11) 0.0389(12) 0.0382(11) -0.0044(9) -0.0012(9) -0.0041(9)
  C4b 0.0459(11) 0.0410(12) 0.0344(11) -0.0030(9) -0.0014(9) -0.0049(9)
  C5b 0.0638(14) 0.0401(13) 0.0484(13) -0.0005(10) 0.0031(11) -0.0044(10)
  C6b 0.0866(19) 0.0533(16) 0.0791(19) -0.0024(13) -0.0033(15) 0.0221(14)
  O1Wa 0.130(5) 0.061(3) 0.061(3) -0.002(3) -0.006(3) 0.004(2)
  O1Wb 0.087(3) 0.064(3) 0.073(3) -0.004(3) 0.012(3) 0.011(2)
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
  O1a C1a . 1.342(3) ?
  O1a C6a . 1.440(3) ?
  N1a C1a . 1.322(3) ?
  N1a C2a . 1.347(3) ?
  N2a C2a . 1.325(3) ?
  N2a C3a . 1.350(3) ?
  N3a C5a . 1.339(3) ?
  N3a C3a . 1.368(3) ?
  N3a H3a . 0.8600 ?
  N4a C5a . 1.328(3) ?
  N4a C4a . 1.377(3) ?
  N4a H4a . 0.8600 ?
  C1a C4a . 1.385(3) ?
  C2a H2a . 0.9300 ?
  C3a C4a . 1.385(3) ?
  C5a H5a . 0.9300 ?
  C6a H61a . 0.9600 ?
  C6a H62a . 0.9600 ?
  C6a H63a . 0.9600 ?
  O1b C1b . 1.351(3) ?
  O1b C6b . 1.433(3) ?
  N1b C1b . 1.311(3) ?
  N1b C2b . 1.350(3) ?
  N2b C2b . 1.325(3) ?
  N2b C3b . 1.347(3) ?
  N3b C5b . 1.331(3) ?
  N3b C3b . 1.367(3) ?
  N3b H3b . 0.8600 ?
  N4b C5b . 1.320(3) ?
  N4b C4b . 1.380(3) ?
  N4b H4b . 0.8600 ?
  C1b C4b . 1.388(3) ?
  C2b H2b . 0.9300 ?
  C3b C4b . 1.386(3) ?
  C5b H5b . 0.9300 ?
  C6b H61b . 0.9600 ?
  C6b H62b . 0.9600 ?
  C6b H63b . 0.9600 ?
  O1Wa O1Wb . 0.929(6) ?
  O1Wa H1W . 0.85(4) ?
  O1Wb H1W . 0.77(5) ?
  O1Wb H1Wb . 0.94(9) ?