#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012680.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_2012680
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m307
_journal_page_last  m309
_publ_section_title
;
Intermolecular interactions in cyanodimethylarsine and -stibine
;
loop_
_publ_author_name
  'Britton, Doyle'
  'Young Jr, Victor G.'
  'Schlemper, Elmer O.'
_chemical_name_common  'cacodyl cyanide'
_chemical_formula_moiety  '[As (C H3)2 C N]'
_chemical_formula_sum  'C3 H6 As N'
_chemical_formula_weight  131.01
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'C -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  'x+1/2, y+1/2, z'
  '-x, -y, -z'
  '-x+1/2, -y+1/2, -z'
_cell_length_a  10.738(2)
_cell_length_b  6.253(2)
_cell_length_c  7.875(2)
_cell_angle_alpha  98.30(3)
_cell_angle_beta  108.39(3)
_cell_angle_gamma  90.68(3)
_cell_volume  495.6(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.756
_diffrn_ambient_temperature  173(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 0.83363(3) 0.04319(4) 0.35626(4) 0.02295(16) Uani d . 1 . . As
  C3 0.9127(4) 0.0553(6) 0.1661(5) 0.0335(7) Uani d . 1 . . C
  H3A 1.0084 0.0515 0.2171 0.050 Uiso calc R 1 . . H
  H3B 0.8912 0.1896 0.1156 0.050 Uiso calc R 1 . . H
  H3C 0.8784 -0.0691 0.0701 0.050 Uiso calc R 1 . . H
  C1 0.8271(3) -0.2706(5) 0.3337(5) 0.0273(6) Uani d . 1 . . C
  C2 0.6502(3) 0.0542(6) 0.2111(5) 0.0326(7) Uani d . 1 . . C
  H2A 0.5944 0.0497 0.2880 0.049 Uiso calc R 1 . . H
  H2B 0.6255 -0.0701 0.1135 0.049 Uiso calc R 1 . . H
  H2C 0.6385 0.1886 0.1590 0.049 Uiso calc R 1 . . H
  N1 0.8243(3) -0.4534(5) 0.3301(5) 0.0397(8) Uani d . 1 . . N
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 0.0222(2) 0.0195(2) 0.0264(2) 0.00164(13) 0.00633(15) 0.00468(14)
  C3 0.0375(19) 0.0303(17) 0.0395(18) 0.0052(14) 0.0195(15) 0.0110(14)
  C1 0.0235(16) 0.0265(16) 0.0339(16) 0.0041(12) 0.0097(13) 0.0094(12)
  C2 0.0227(16) 0.0280(16) 0.0426(18) 0.0042(12) 0.0027(14) 0.0083(14)
  N1 0.042(2) 0.0286(19) 0.051(2) 0.0041(15) 0.0170(16) 0.0115(15)
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 C1 . 1.943(3) ?
  As1 C2 . 1.948(4) ?
  As1 C3 . 1.950(3) ?
  C3 H3A . 0.9800 ?
  C3 H3B . 0.9800 ?
  C3 H3C . 0.9800 ?
  C1 N1 . 1.139(4) ?
  C2 H2A . 0.9800 ?
  C2 H2B . 0.9800 ?
  C2 H2C . 0.9800 ?
_cod_database_code 2012680