#------------------------------------------------------------------------------
#$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008896.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_2008896
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  1585
_journal_page_last  1587
_publ_section_title
;
1,3-Dimethylisoguanine trihydrate
;
loop_
_publ_author_name
  'Gambardella, Maria Teresa do Prado'
  'Dias, Ricardo Luis Araujo'
  'Chehade, Claire Camargos'
  'Berlinck, Roberto Gomes de Sousa'
_chemical_formula_moiety  'C7 H9 N5 O1 , 3H2 O'
_chemical_formula_sum  'C7 H15 N5 O4'
_chemical_formula_weight  233.24
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  11.3960(10)
_cell_length_b  6.742(2)
_cell_length_c  14.1420(10)
_cell_angle_alpha  90.00
_cell_angle_beta  94.580(10)
_cell_angle_gamma  90.00
_cell_volume  1083.1(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.430
_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
  O11 0.14959(15) 0.1473(2) 0.02293(11) 0.0525(5) Uani d . 1 . . O
  N1 0.11182(15) 0.1433(2) 0.17944(12) 0.0371(4) Uani d . 1 . . N
  N3 0.30662(15) 0.1420(2) 0.13201(12) 0.0369(4) Uani d . 1 . . N
  N7 0.33509(16) 0.1459(2) 0.38370(12) 0.0379(4) Uani d . 1 . . N
  N9 0.45814(15) 0.1430(2) 0.26281(12) 0.0377(4) Uani d . 1 . . N
  N13 0.07072(17) 0.1418(3) 0.33896(14) 0.0424(5) Uani d . 1 . . N
  H131 0.100(2) 0.140(3) 0.395(2) 0.051 Uiso d . 1 . . H
  H132 -0.003(3) 0.142(4) 0.3254(19) 0.051 Uiso d . 1 . . H
  C2 0.18779(19) 0.1445(3) 0.10562(14) 0.0378(5) Uani d . 1 . . C
  C4 0.34637(17) 0.1425(3) 0.22620(13) 0.0322(4) Uani d . 1 . . C
  C5 0.26997(17) 0.1434(3) 0.29691(13) 0.0333(4) Uani d . 1 . . C
  C6 0.14855(18) 0.1425(3) 0.27417(14) 0.0340(4) Uani d . 1 . . C
  C8 0.44453(19) 0.1458(3) 0.35833(15) 0.0394(5) Uani d . 1 . . C
  H81 0.514(2) 0.144(3) 0.4094(18) 0.047 Uiso d . 1 . . H
  C10 -0.01513(19) 0.1407(3) 0.14951(18) 0.0487(6) Uani d . 1 . . C
  H101 -0.0260 0.1331 0.0816 0.073 Uiso calc R 1 . . H
  H102 -0.0510 0.2598 0.1707 0.073 Uiso calc R 1 . . H
  H103 -0.0510 0.0276 0.1767 0.073 Uiso calc R 1 . . H
  C12 0.3890(2) 0.1386(4) 0.05833(15) 0.0488(6) Uani d . 1 . . C
  H121 0.3471 0.1114 -0.0019 0.073 Uiso calc R 1 . . H
  H122 0.4469 0.0372 0.0725 0.073 Uiso calc R 1 . . H
  H123 0.4274 0.2651 0.0559 0.073 Uiso calc R 1 . . H
  OW1 0.19571(17) 0.1305(3) 0.53462(13) 0.0562(5) Uani d . 1 . . O
  H11 0.260(2) 0.140(4) 0.501(2) 0.067 Uiso d . 1 . . H
  H12 0.193(3) 0.207(4) 0.5866(18) 0.067 Uiso d . 1 . . H
  OW2 -0.17967(15) 0.1745(3) 0.33437(12) 0.0523(5) Uani d . 1 . . O
  H21 -0.220(2) 0.156(4) 0.2904(18) 0.063 Uiso d . 1 . . H
  H22 -0.200(3) 0.107(4) 0.3837(18) 0.063 Uiso d . 1 . . H
  OW3 0.67088(15) 0.0881(3) 0.17848(12) 0.0501(4) Uani d . 1 . . O
  H31 0.603(2) 0.119(4) 0.204(2) 0.060 Uiso d . 1 . . H
  H32 0.679(2) -0.039(4) 0.1642(19) 0.060 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
  O11 0.0567(10) 0.0669(11) 0.0321(8) 0.0012(8) -0.0076(7) -0.0016(7)
  N1 0.0374(9) 0.0374(9) 0.0355(9) 0.0009(7) -0.0033(7) -0.0022(7)
  N3 0.0411(9) 0.0412(9) 0.0284(8) 0.0017(7) 0.0031(7) -0.0002(6)
  N7 0.0424(9) 0.0401(9) 0.0307(9) 0.0006(7) -0.0001(7) -0.0014(6)
  N9 0.0370(9) 0.0413(9) 0.0347(9) 0.0006(7) 0.0011(7) -0.0025(7)
  N13 0.0366(9) 0.0522(11) 0.0383(10) 0.0004(8) 0.0026(8) -0.0014(8)
  C2 0.0458(11) 0.0345(10) 0.0322(10) 0.0005(8) -0.0024(8) -0.0018(8)
  C4 0.0389(10) 0.0283(9) 0.0291(9) 0.0004(7) 0.0007(8) -0.0012(7)
  C5 0.0395(10) 0.0321(9) 0.0281(10) 0.0012(8) 0.0019(8) -0.0009(7)
  C6 0.0402(10) 0.0288(9) 0.0331(10) 0.0006(7) 0.0029(8) -0.0018(7)
  C8 0.0405(10) 0.0425(11) 0.0344(10) -0.0001(9) -0.0022(9) -0.0010(8)
  C10 0.0381(11) 0.0570(14) 0.0493(13) 0.0013(10) -0.0078(9) -0.0065(10)
  C12 0.0524(13) 0.0624(15) 0.0324(11) 0.0027(11) 0.0083(9) 0.0016(9)
  OW1 0.0652(11) 0.0637(11) 0.0415(9) -0.0015(9) 0.0144(8) -0.0045(8)
  OW2 0.0483(9) 0.0679(11) 0.0402(9) -0.0065(8) 0.0005(7) 0.0010(8)
  OW3 0.0456(9) 0.0570(10) 0.0483(10) 0.0004(8) 0.0061(7) -0.0033(8)
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
  O11 C2 . 1.215(2) no
  N1 C6 . 1.371(3) yes
  N1 C2 . 1.408(3) yes
  N1 C10 . 1.475(3) yes
  N3 C4 . 1.372(2) yes
  N3 C2 . 1.376(3) yes
  N3 C12 . 1.458(3) no
  N7 C8 . 1.325(3) yes
  N7 C5 . 1.383(2) yes
  N9 C4 . 1.336(3) yes
  N9 C8 . 1.372(3) yes
  N13 C6 . 1.325(3) no
  N13 H131 . 0.83(3) no
  N13 H132 . 0.85(3) no
  C4 C5 . 1.377(3) yes
  C5 C6 . 1.395(3) yes
  C8 H81 . 1.03(3) no
  C10 H101 . 0.9600 no
  C10 H102 . 0.9600 no
  C10 H103 . 0.9600 no
  C12 H121 . 0.9600 no
  C12 H122 . 0.9600 no
  C12 H123 . 0.9600 no
  OW1 H11 . 0.91(2) no
  OW1 H12 . 0.90(2) no
  OW2 H21 . 0.76(2) no
  OW2 H22 . 0.88(2) no
  OW3 H31 . 0.90(2) no
  OW3 H32 . 0.89(2) no