#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012164.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_2012164
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  922
_journal_page_last  923
_publ_section_title
;
Sodium 2-nitroethanaloximate forms a layered-framework structure
;
loop_
_publ_author_name
  'Ferguson, George'
  'Lough, Alan J.'
  'Smith, David M.'
  'Zakaria, Choudhury M.'
  'Glidewell, Christopher'
_chemical_formula_moiety  'C2 H3 N2 Na O3'
_chemical_formula_sum  'C2 H3 N2 Na O3'
_chemical_formula_iupac  'Na + , C2 H3 N2 O3 - '
_chemical_formula_weight  126.05
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/m'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
  '-x, -y, -z'
  'x, -y-1/2, z'
_cell_length_a  4.9640(15)
_cell_length_b  6.346(2)
_cell_length_c  7.336(2)
_cell_angle_alpha  90.00
_cell_angle_beta  107.25(2)
_cell_angle_gamma  90.00
_cell_volume  220.70(11)
_cell_formula_units_Z  2
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.897
_diffrn_ambient_temperature  150(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
  Na1  .5000  .5000  .5000  .0350(7) Uani d S 1 . . Na
  O1 1.0402(7)  .7500  -.2181(6)  .0440(11) Uani d S 1 . . O
  O2  .6608(6)  .7500  .3103(5)  .0355(10) Uani d S 1 . . O
  O3 1.1278(6)  .7500  .4454(4)  .0346(10) Uani d S 1 . . O
  N1  .7565(8)  .7500  -.2246(6)  .0378(11) Uani d S 1 . . N
  N2  .9105(8)  .7500  .2873(6)  .0324(10) Uani d S 1 . . N
  C1  .7297(10)  .7500  -.0538(8)  .0382(13) Uani d S 1 . . C
  C2  .9554(10)  .7500  .1189(7)  .0351(12) Uani d S 1 . . C
  H1 1.030(14)  .7500  -.371(10)  .063(19) Uiso d S 1 . . H
  H1A  .5434  .7500  -.0435  .046 Uiso calc SR 1 . . H
  H2 1.1439  .7500  .1129  .042 Uiso calc SR 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
  Na1  .0250(11)  .0413(14)  .0412(13)  .0003(7)  .0135(9)  .0001(8)
  O1  .0268(18)  .060(3)  .047(3)  .000  .0132(17)  .000
  O2  .0209(16)  .047(2)  .043(2)  .000  .0155(14)  .000
  O3  .0201(16)  .047(2)  .037(2)  .000  .0087(14)  .000
  N1  .024(2)  .045(3)  .044(3)  .000  .0092(17)  .000
  N2  .0222(19)  .037(3)  .039(2)  .000  .0111(17)  .000
  C1  .029(2)  .044(3)  .043(3)  .000  .015(2)  .000
  C2  .030(2)  .039(3)  .042(3)  .000  .019(2)  .000
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 N1 . 1.395(5) y
  N1 C1 . 1.299(6) y
  C1 C2 . 1.421(7) y
  Na1 O2 . 2.398(2) y
  Na1 O3 1_455 2.377(2) y
  C2 N2 . 1.319(6) y
  N2 O2 . 1.300(5) y
  N2 O3 . 1.329(5) y
  Na1 N1 1_556 2.587(3) y
  O1 H1 . 1.11(7) no
  O2 Na1 2_656 2.398(2) no
  O3 Na1 2_756 2.377(2) no
  O3 Na1 1_655 2.377(2) no
  N1 Na1 1_554 2.587(3) no
  N1 Na1 2_655 2.587(3) no
  C1 H1A .  .9500 no
  C2 H2 .  .9500 no