#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/42/2014294.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_2014294
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2004
_journal_volume  60
_journal_page_first  o662
_journal_page_last  o664
_publ_section_title
;
6-(4-Methoxybenzylamino)purin-3-ium chloride
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  "Tr\'avn\'i\<cek, Zden\<ek"
  'Popa, Igor'
  'Dole\<zal, Karel'
_chemical_formula_moiety  'C13 H14 N5 O + , Cl -'
_chemical_formula_sum  'C13 H14 Cl N5 O'
_chemical_formula_iupac  'C13 H14 N5 O + , Cl -'
_chemical_formula_weight  291.74
_symmetry_cell_setting  'monoclinic'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  20.224(5)
_cell_length_b  4.991(5)
_cell_length_c  13.365(5)
_cell_angle_alpha  90.00
_cell_angle_beta  97.727(5)
_cell_angle_gamma  90.00
_cell_volume  1336.8(15)
_cell_formula_units_Z  4
_cell_measurement_temperature  100(2)
_exptl_crystal_density_diffrn  1.450
_diffrn_ambient_temperature  100(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
  Cl1 0.15243(2) 0.03615(9) 0.24172(3) 0.02263(15) Uani d . 1 . . Cl
  O1 0.43391(7) 0.4342(3) 0.10113(9) 0.0256(3) Uani d . 1 . . O
  N1 0.20897(8) 0.7716(3) 0.52425(11) 0.0200(4) Uani d . 1 . . N
  C2 0.16698(10) 0.9361(4) 0.55981(14) 0.0204(4) Uani d . 1 . . C
  H2 0.1853 1.0597 0.6101 0.024 Uiso calc R 1 . . H
  N3 0.10076(8) 0.9459(3) 0.53172(11) 0.0193(4) Uani d . 1 . . N
  H3 0.0755 1.0630 0.5581 0.023 Uiso calc R 1 . . H
  C4 0.07424(9) 0.7660(4) 0.46028(13) 0.0177(4) Uani d . 1 . . C
  C5 0.11531(9) 0.5839(4) 0.42227(13) 0.0168(4) Uani d . 1 . . C
  N6 0.22591(8) 0.4162(3) 0.41782(12) 0.0208(4) Uani d . 1 . . N
  H6 0.2083 0.2972 0.3735 0.025 Uiso calc R 1 . . H
  C6 0.18474(9) 0.5866(4) 0.45388(13) 0.0178(4) Uani d . 1 . . C
  N7 0.07388(7) 0.4363(3) 0.35346(11) 0.0191(4) Uani d . 1 . . N
  H7 0.0855 0.3032 0.3163 0.023 Uiso calc R 1 . . H
  C8 0.01208(9) 0.5348(4) 0.35390(13) 0.0200(4) Uani d . 1 . . C
  H8 -0.0260 0.4660 0.3126 0.024 Uiso calc R 1 . . H
  N9 0.00938(8) 0.7380(3) 0.41775(12) 0.0210(4) Uani d . 1 . . N
  C9 0.29810(9) 0.4105(5) 0.44587(14) 0.0259(5) Uani d . 1 . . C
  H9A 0.3107 0.2486 0.4868 0.031 Uiso calc R 1 . . H
  H9B 0.3122 0.5694 0.4877 0.031 Uiso calc R 1 . . H
  C10 0.33380(9) 0.4089(4) 0.35378(14) 0.0195(4) Uani d . 1 . . C
  C11 0.38376(9) 0.2250(4) 0.34437(14) 0.0227(5) Uani d . 1 . . C
  H11 0.3945 0.0945 0.3957 0.027 Uiso calc R 1 . . H
  C12 0.41862(9) 0.2270(4) 0.26143(14) 0.0220(5) Uani d . 1 . . C
  H12 0.4533 0.1011 0.2568 0.026 Uiso calc R 1 . . H
  C13 0.40229(9) 0.4137(4) 0.18584(14) 0.0202(4) Uani d . 1 . . C
  C14 0.35157(10) 0.5958(4) 0.19325(15) 0.0252(5) Uani d . 1 . . C
  H14 0.3400 0.7230 0.1410 0.030 Uiso calc R 1 . . H
  C15 0.31775(10) 0.5935(4) 0.27601(15) 0.0252(5) Uani d . 1 . . C
  H15 0.2830 0.7194 0.2802 0.030 Uiso calc R 1 . . H
  C16 0.47948(10) 0.2236(4) 0.08540(16) 0.0292(5) Uani d . 1 . . C
  H16A 0.4991 0.2588 0.0235 0.044 Uiso calc R 1 . . H
  H16B 0.4556 0.0523 0.0790 0.044 Uiso calc R 1 . . H
  H16C 0.5150 0.2154 0.1430 0.044 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
  Cl1 0.0210(3) 0.0241(3) 0.0231(3) 0.0028(2) 0.00371(19) -0.0031(2)
  O1 0.0273(8) 0.0308(8) 0.0200(7) 0.0029(6) 0.0079(6) 0.0024(6)
  N1 0.0217(9) 0.0214(9) 0.0177(8) 0.0003(7) 0.0056(7) -0.0013(7)
  C2 0.0259(11) 0.0200(11) 0.0161(10) -0.0008(9) 0.0055(8) -0.0007(8)
  N3 0.0210(9) 0.0174(8) 0.0206(8) 0.0049(7) 0.0073(7) -0.0010(7)
  C4 0.0200(10) 0.0165(10) 0.0177(10) 0.0007(8) 0.0064(8) 0.0042(8)
  C5 0.0189(10) 0.0166(10) 0.0156(9) 0.0008(8) 0.0045(8) 0.0017(8)
  N6 0.0175(9) 0.0256(10) 0.0193(8) 0.0047(7) 0.0028(7) -0.0047(7)
  C6 0.0205(10) 0.0195(10) 0.0143(9) 0.0009(8) 0.0051(8) 0.0037(8)
  N7 0.0192(9) 0.0186(9) 0.0200(8) 0.0018(7) 0.0046(7) -0.0022(7)
  C8 0.0165(10) 0.0232(11) 0.0205(10) 0.0019(8) 0.0032(8) 0.0015(9)
  N9 0.0194(9) 0.0219(9) 0.0224(9) 0.0039(7) 0.0054(7) 0.0021(7)
  C9 0.0174(11) 0.0398(13) 0.0201(11) 0.0063(9) 0.0013(8) -0.0034(9)
  C10 0.0157(10) 0.0233(11) 0.0186(10) -0.0004(8) -0.0009(8) -0.0049(8)
  C11 0.0236(11) 0.0249(11) 0.0197(10) 0.0048(9) 0.0031(8) 0.0038(9)
  C12 0.0183(10) 0.0250(11) 0.0232(11) 0.0063(8) 0.0048(8) -0.0007(9)
  C13 0.0191(10) 0.0246(11) 0.0168(10) -0.0045(8) 0.0019(8) -0.0037(8)
  C14 0.0249(11) 0.0268(12) 0.0234(11) 0.0033(9) 0.0009(9) 0.0064(9)
  C15 0.0193(10) 0.0267(12) 0.0289(12) 0.0073(9) 0.0015(9) -0.0015(9)
  C16 0.0339(13) 0.0291(13) 0.0274(12) 0.0007(10) 0.0147(10) -0.0049(9)
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 C13 . 1.377(2) ?
  O1 C16 . 1.432(2) ?
  N1 C2 . 1.315(2) y
  N1 C6 . 1.361(2) y
  C2 N3 . 1.342(2) y
  C2 H2 . 0.9500 ?
  N3 C4 . 1.367(2) y
  N3 H3 . 0.8800 ?
  C4 N9 . 1.365(2) y
  C4 C5 . 1.374(3) y
  C5 N7 . 1.372(2) y
  C5 C6 . 1.411(3) y
  N6 C6 . 1.325(2) y
  N6 C9 . 1.458(2) y
  N6 H6 . 0.8800 ?
  N7 C8 . 1.344(2) y
  N7 H7 . 0.8800 ?
  C8 N9 . 1.331(2) y
  C8 H8 . 0.9500 ?
  C9 C10 . 1.508(3) ?
  C9 H9A . 0.9900 ?
  C9 H9B . 0.9900 ?
  C10 C11 . 1.383(3) ?
  C10 C15 . 1.394(3) ?
  C11 C12 . 1.391(3) ?
  C11 H11 . 0.9500 ?
  C12 C13 . 1.382(3) ?
  C12 H12 . 0.9500 ?
  C13 C14 . 1.384(3) ?
  C14 C15 . 1.376(3) ?
  C14 H14 . 0.9500 ?
  C15 H15 . 0.9500 ?
  C16 H16A . 0.9800 ?
  C16 H16B . 0.9800 ?
  C16 H16C . 0.9800 ?
_cod_database_code 2014294