#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013926.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_2013926
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2004
_journal_volume  60
_journal_page_first  m215
_journal_page_last  m218
_publ_section_title
;
The catena-arsenite chain anion, [AsO~2~]~n~^n-^:
(H~3~NCH~2~CH~2~NH~3~)~0.5~.AsO~2~ and NaAsO~2~ (revisited)
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_[local]_cod_cif_authors_sg_H-M  'I 2/a'
loop_
_publ_author_name
  'Lee, Clare'
  'Harrison, William T. A.'
_chemical_formula_moiety  '0.5C2 H10 N2 2+ , As O2 -'
_chemical_formula_sum  'C H5 As N O2'
_chemical_formula_iupac  '(C2 H10 N2)0.5 [As O2]'
_chemical_formula_weight  137.98
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y, -z'
  'x+1/2, y+1/2, z+1/2'
  '-x+1, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y, z'
  '-x+1/2, -y+1/2, -z+1/2'
  'x, -y+1/2, z+1/2'
_cell_length_a  12.7854(8)
_cell_length_b  4.6647(3)
_cell_length_c  13.3343(9)
_cell_angle_alpha  90.00
_cell_angle_beta  91.7380(10)
_cell_angle_gamma  90.00
_cell_volume  794.89(9)
_cell_formula_units_Z  8
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.306
_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
  N 0.2497(2) 0.0011(4) 0.3599(2) 0.0275(5) Uani d . 1 . . N
  H1 0.1979 0.0032 0.3138 0.041 Uiso calc R 1 . . H
  H2 0.2883 -0.1557 0.3522 0.041 Uiso calc R 1 . . H
  H3 0.2896 0.1558 0.3528 0.041 Uiso calc R 1 . . H
  C 0.2058(2) 0.0010(5) 0.4606(2) 0.0280(6) Uani d . 1 . . C
  H4 0.1624 -0.1675 0.4688 0.034 Uiso calc R 1 . . H
  H5 0.1624 0.1695 0.4688 0.034 Uiso calc R 1 . . H
  As 0.48708(2) 0.51719(5) 0.33079(2) 0.02731(15) Uani d . 1 . . As
  O1 0.3543(2) 0.4989(3) 0.3369(2) 0.0352(5) Uani d . 1 . . O
  O2 0.49976(18) 0.8904(5) 0.29703(19) 0.0446(6) Uani d . 1 . . O
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
  N 0.0311(12) 0.0232(11) 0.0283(11) -0.0023(6) 0.0027(9) 0.0009(6)
  C 0.0241(12) 0.0331(15) 0.0269(12) 0.0000(7) 0.0034(9) 0.0002(8)
  As 0.0255(2) 0.01769(18) 0.0387(2) -0.00149(7) 0.00033(13) 0.00244(8)
  O1 0.0280(11) 0.0219(10) 0.0565(16) -0.0018(5) 0.0131(10) -0.0007(7)
  O2 0.0637(14) 0.0166(9) 0.0549(14) -0.0066(8) 0.0222(11) -0.0019(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
  N C . 1.472(4) ?
  N H1 . 0.8900 ?
  N H2 . 0.8900 ?
  N H3 . 0.8900 ?
  C C 2_556 1.520(7) ?
  C H4 . 0.9700 ?
  C H5 . 0.9700 ?
  As O1 . 1.705(3) yes
  As O2 . 1.806(2) yes
  As O2 4_545 1.817(3) yes
  O2 As 4 1.817(3) ?
_cod_database_code 2013926