#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008271.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_2008271
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  467
_journal_page_last  469
_publ_section_title
;
Guaninium dichloride
;
loop_
_publ_author_name
  'Matkovi\'c-\<Calogovi\'c, Dubravka'
  'Sankovi\'c, Kre\<simir'
_chemical_formula_moiety  'C5 H7 N5 O 2+ , 2Cl 1-'
_chemical_formula_sum  'C5 H7 Cl2 N5 O'
_chemical_formula_weight  224.06
_symmetry_cell_setting  'orthorhombic'
_symmetry_space_group_name_H-M  'P n m a'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  'x+1/2, -y+1/2, -z+1/2'
  '-x, y+1/2, -z'
  '-x, -y, -z'
  'x-1/2, y, -z-1/2'
  '-x-1/2, y-1/2, z-1/2'
  'x, -y-1/2, z'
_cell_length_a  13.590(2)
_cell_length_b  6.5810(11)
_cell_length_c  9.9321(14)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  888.3(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.675
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 -0.03600(5) 1/4 0.18051(9) 0.0517(2) Uani d S 1 . . Cl
  Cl2 -0.17508(5) 1/4 0.50317(7) 0.0386(2) Uani d S 1 . . Cl
  O1 0.35262(13) 1/4 0.6529(2) 0.0599(7) Uani d S 1 . . O
  N1 0.2639(2) 1/4 0.4586(2) 0.0348(6) Uani d S 1 . . N
  C2 0.1797(2) 1/4 0.3870(3) 0.0331(6) Uani d S 1 . . C
  N3 0.0916(2) 1/4 0.4521(2) 0.0330(5) Uani d S 1 . . N
  C4 0.0932(2) 1/4 0.5892(3) 0.0293(6) Uani d S 1 . . C
  C5 0.1782(2) 1/4 0.6619(3) 0.0315(6) Uani d S 1 . . C
  C6 0.2725(2) 1/4 0.5988(3) 0.0364(7) Uani d S 1 . . C
  N7 0.15223(15) 1/4 0.7957(2) 0.0358(6) Uani d S 1 . . N
  C8 0.0548(2) 1/4 0.8029(3) 0.0366(7) Uani d S 1 . . C
  N9 0.01717(15) 1/4 0.6779(2) 0.0344(5) Uani d S 1 . . N
  N10 0.1835(2) 1/4 0.2545(3) 0.0469(7) Uani d S 1 . . N
  H1 0.315(3) 1/4 0.416(4) 0.077(13) Uiso d S 1 . . H
  H3 0.044(2) 1/4 0.411(3) 0.033(8) Uiso d S 1 . . H
  H7 0.192(2) 1/4 0.865(3) 0.032(8) Uiso d S 1 . . H
  H8 0.021(2) 1/4 0.886(3) 0.045(9) Uiso d S 1 . . H
  H9 -0.044(3) 1/4 0.650(3) 0.056(10) Uiso d S 1 . . H
  H101 0.244(2) 1/4 0.217(3) 0.031(8) Uiso d S 1 . . H
  H102 0.133(3) 1/4 0.211(3) 0.051(10) Uiso d S 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 0.0299(3) 0.0723(6) 0.0529(5) 0 -0.0143(4) 0
  Cl2 0.0274(3) 0.0563(4) 0.0322(3) 0 -0.0019(3) 0
  O1 0.0140(8) 0.127(2) 0.0384(12) 0 -0.0022(8) 0
  N1 0.0170(9) 0.055(2) 0.0321(12) 0 0.0026(8) 0
  C2 0.0244(11) 0.044(2) 0.0312(13) 0 -0.0019(10) 0
  N3 0.0152(10) 0.053(2) 0.0313(11) 0 -0.0032(8) 0
  C4 0.0164(11) 0.0363(15) 0.0351(13) 0 0.0009(9) 0
  C5 0.0161(10) 0.047(2) 0.0310(13) 0 -0.0015(9) 0
  C6 0.0198(12) 0.057(2) 0.0325(15) 0 -0.0002(10) 0
  N7 0.0195(10) 0.054(2) 0.0340(13) 0 -0.0006(8) 0
  C8 0.0203(12) 0.055(2) 0.0342(14) 0 0.0031(10) 0
  N9 0.0162(10) 0.0498(15) 0.0372(12) 0 -0.0001(9) 0
  N10 0.0254(12) 0.082(2) 0.0335(12) 0 -0.0009(10) 0
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 C6 . 1.214(3) yes
  N1 C2 . 1.347(3) yes
  N1 C6 . 1.397(4) yes
  N1 H1 . 0.82(4) no
  C2 N10 . 1.318(4) yes
  C2 N3 . 1.361(3) yes
  N3 C4 . 1.362(4) yes
  N3 H3 . 0.77(3) no
  C4 N9 . 1.358(3) yes
  C4 C5 . 1.362(3) yes
  C5 N7 . 1.375(3) yes
  C5 C6 . 1.427(3) yes
  N7 C8 . 1.326(3) yes
  N7 H7 . 0.87(3) no
  C8 N9 . 1.343(4) yes
  C8 H8 . 0.94(3) no
  N9 H9 . 0.88(4) no
  N10 H101 . 0.90(3) no
  N10 H102 . 0.81(4) no