#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202350.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_2202350
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m739
_journal_page_last  m741
_publ_section_title
;
Propane-1,2-diammonium hydrogenarsenate monohydrate
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Lee, Clare'
  'Harrison, William T. A.'
_chemical_formula_moiety  'C3 H12 N2 2+, H As O4 2-, H2 O'
_chemical_formula_sum  'C3 H15 As N2 O5'
_chemical_formula_iupac  '(C3 H12 N2) [H As O4], H2 O'
_chemical_formula_weight  234.09
_symmetry_cell_setting  'monoclinic'
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  10.9115(5)
_cell_length_b  6.1530(3)
_cell_length_c  13.3653(6)
_cell_angle_alpha  90.00
_cell_angle_beta  92.3150(10)
_cell_angle_gamma  90.00
_cell_volume  896.59(7)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.734
_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
  As1 0.001478(13) 0.13876(2) 0.203532(10) 0.02109(5) Uani d . 1 . . As
  O1 0.12954(10) -0.00642(19) 0.21175(8) 0.0323(3) Uani d . 1 . . O
  O2 -0.12469(10) -0.01347(19) 0.19198(9) 0.0354(3) Uani d . 1 . . O
  O3 0.00525(10) 0.32636(18) 0.11311(8) 0.0319(2) Uani d . 1 . . O
  O4 0.00121(11) 0.2754(2) 0.31667(8) 0.0385(3) Uani d . 1 . . O
  H1 -0.0436 0.3882 0.3140 0.046 Uiso d R 1 . . H
  N1 0.20796(12) 0.6149(2) 0.13668(10) 0.0288(3) Uani d . 1 . . N
  H2 0.1813 0.7433 0.1573 0.035 Uiso calc R 1 . . H
  H3 0.2650 0.5649 0.1802 0.035 Uiso calc R 1 . . H
  H4 0.1456 0.5217 0.1323 0.035 Uiso calc R 1 . . H
  N2 0.14992(12) 0.3446(2) -0.05134(9) 0.0288(3) Uani d . 1 . . N
  H5 0.1099 0.4473 -0.0863 0.035 Uiso calc R 1 . . H
  H6 0.1083 0.3112 0.0025 0.035 Uiso calc R 1 . . H
  H7 0.1574 0.2268 -0.0893 0.035 Uiso calc R 1 . . H
  C1 0.26149(15) 0.6395(3) 0.03651(12) 0.0306(3) Uani d . 1 . . C
  H8 0.3416 0.7069 0.0450 0.037 Uiso calc R 1 . . H
  H9 0.2098 0.7363 -0.0039 0.037 Uiso calc R 1 . . H
  C2 0.27488(14) 0.4264(3) -0.01915(11) 0.0292(3) Uani d . 1 . . C
  H10 0.3192 0.4572 -0.0799 0.035 Uiso calc R 1 . . H
  C3 0.34566(16) 0.2523(3) 0.03851(13) 0.0385(4) Uani d . 1 . . C
  H11 0.3567 0.1286 -0.0040 0.046 Uiso calc R 1 . . H
  H12 0.3008 0.2094 0.0956 0.046 Uiso calc R 1 . . H
  H13 0.4243 0.3082 0.0605 0.046 Uiso calc R 1 . . H
  O5 -0.14005(11) 0.6264(2) 0.31626(11) 0.0449(3) Uani d . 1 . . O
  H14 -0.2198 0.5925 0.3109 0.054 Uiso d R 1 . . H
  H15 -0.1393 0.7316 0.2785 0.054 Uiso d 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
  As1 0.02180(7) 0.01843(7) 0.02295(7) 0.00023(6) -0.00027(5) -0.00066(6)
  O1 0.0286(6) 0.0297(6) 0.0381(6) 0.0103(5) -0.0038(5) -0.0061(5)
  O2 0.0274(6) 0.0282(6) 0.0505(7) -0.0070(5) 0.0020(5) -0.0034(6)
  O3 0.0341(6) 0.0296(6) 0.0318(5) 0.0010(5) 0.0012(4) 0.0094(5)
  O4 0.0514(8) 0.0351(7) 0.0284(6) 0.0137(6) -0.0059(5) -0.0092(5)
  N1 0.0292(6) 0.0239(7) 0.0328(6) 0.0012(5) -0.0043(5) -0.0056(6)
  N2 0.0350(7) 0.0257(7) 0.0254(6) 0.0007(6) -0.0010(5) -0.0013(5)
  C1 0.0345(8) 0.0249(8) 0.0318(8) -0.0038(7) -0.0035(6) 0.0018(7)
  C2 0.0296(8) 0.0299(8) 0.0284(7) -0.0003(7) 0.0034(6) 0.0004(7)
  C3 0.0370(9) 0.0378(10) 0.0405(9) 0.0113(8) 0.0003(7) -0.0009(8)
  O5 0.0354(7) 0.0348(7) 0.0651(8) 0.0054(6) 0.0078(6) 0.0111(6)
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
  As1 O1 . 1.6583(10) yes
  As1 O2 . 1.6671(11) yes
  As1 O3 . 1.6730(11) yes
  As1 O4 . 1.7302(11) yes
  O4 H1 . 0.8489 ?
  N1 C1 . 1.490(2) yes
  N1 H2 . 0.8900 ?
  N1 H3 . 0.8900 ?
  N1 H4 . 0.8900 ?
  N2 C2 . 1.500(2) yes
  N2 H5 . 0.8900 ?
  N2 H6 . 0.8900 ?
  N2 H7 . 0.8900 ?
  C1 C2 . 1.517(2) yes
  C1 H8 . 0.9700 ?
  C1 H9 . 0.9700 ?
  C2 C3 . 1.514(2) yes
  C2 H10 . 0.9800 ?
  C3 H11 . 0.9600 ?
  C3 H12 . 0.9600 ?
  C3 H13 . 0.9600 ?
  O5 H14 . 0.8953 ?
  O5 H15 . 0.8211 ?