#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011160.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_2011160
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  e283
_journal_page_last  e283
_publ_section_title
;
Potassium N-(6-oxocyclohexa-1,3-dien-5-ylidenemethyl)glycinate
;
loop_
_publ_author_name
  "Paredes-Garc\'ia, Ver\'onica"
  'Venegas-Yazigi, Diego'
  'Lough, Alan J.'
  "Latorre, Ram\'on"
_chemical_formula_moiety  'K 1+, C9 H8 N O3 1-'
_chemical_formula_sum  'C9 H8 K N O3'
_chemical_formula_iupac  'K 1+, C9 H8 N O3 1-'
_chemical_formula_weight  217.26
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'P c c a'
_symmetry_space_group_name_Hall  '-P 2a 2ac'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z'
  '-x, y, -z+1/2'
  'x+1/2, -y, -z+1/2'
  '-x, -y, -z'
  'x-1/2, y, -z'
  'x, -y, z-1/2'
  '-x-1/2, y, z-1/2'
_cell_length_a  13.8864(2)
_cell_length_b  18.4943(7)
_cell_length_c  6.9664(9)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1789.1(2)
_cell_formula_units_Z  8
_cell_measurement_temperature  100.0(10)
_exptl_crystal_density_diffrn  1.613
_diffrn_ambient_temperature  100.0(10)
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
  K1  .37216(2)  .566063(19)  .61305(5)  .02087(13) Uani d . 1 . . K
  O1  .44004(8)  .41710(7)  .49912(17)  .0243(3) Uani d . 1 . . O
  O2  .32160(8)  .42719(6)  .71803(16)  .0231(3) Uani d . 1 . . O
  O3  .61865(8)  .28272(6)  .37158(16)  .0242(3) Uani d . 1 . . O
  N1  .44982(10)  .27315(8)  .54113(19)  .0214(3) Uani d . 1 . . N
  C1  .37832(11)  .39230(9)  .6127(2)  .0198(3) Uani d . 1 . . C
  C2  .36668(12)  .30998(9)  .6223(2)  .0226(4) Uani d . 1 . . C
  H2A  .3584  .2950  .7577  .027 Uiso calc R 1 . . H
  H2B  .3081  .2956  .5509  .027 Uiso calc R 1 . . H
  C3  .46524(12)  .20415(9)  .5471(2)  .0208(4) Uani d . 1 . . C
  H3A  .4185  .1743  .6076  .025 Uiso calc R 1 . . H
  C4  .54831(12)  .17059(9)  .4681(2)  .0208(4) Uani d . 1 . . C
  C5  .55599(12)  .09424(10)  .4748(2)  .0248(4) Uani d . 1 . . C
  H5A  .5088  .0672  .5426  .030 Uiso calc R 1 . . H
  C6  .63001(13)  .05864(10)  .3855(2)  .0274(4) Uani d . 1 . . C
  H6A  .6353  .0075  .3936  .033 Uiso calc R 1 . . H
  C7  .69775(12)  .09911(10)  .2821(2)  .0261(4) Uani d . 1 . . C
  H7A  .7473  .0745  .2146  .031 Uiso calc R 1 . . H
  C8  .69451(12)  .17329(9)  .2756(2)  .0236(4) Uani d . 1 . . C
  H8A  .7423  .1986  .2047  .028 Uiso calc R 1 . . H
  C9  .62095(12)  .21367(9)  .3729(2)  .0211(4) Uani d . 1 . . C
  H1N  .4944(16)  .3002(11)  .479(3)  .036(6) Uiso d . 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
  K1  .0176(2)  .0228(2)  .0222(2)  -.00108(14)  .00109(13)  .00007(14)
  O1  .0214(6)  .0250(7)  .0266(6)  -.0019(5)  .0030(5)  .0008(5)
  O2  .0188(6)  .0244(6)  .0261(6)  .0026(5)  .0009(5)  -.0018(5)
  O3  .0239(6)  .0217(6)  .0271(6)  -.0016(5)  .0024(5)  -.0007(5)
  N1  .0181(7)  .0246(8)  .0214(7)  -.0008(6)  .0007(6)  -.0003(6)
  C1  .0147(8)  .0248(9)  .0197(8)  -.0003(7)  -.0032(6)  .0002(6)
  C2  .0168(8)  .0237(9)  .0272(9)  .0009(7)  .0042(7)  -.0006(7)
  C3  .0211(9)  .0237(9)  .0175(8)  -.0018(7)  -.0021(6)  .0005(6)
  C4  .0195(8)  .0238(9)  .0191(8)  .0009(7)  -.0023(6)  -.0014(6)
  C5  .0226(8)  .0240(9)  .0278(9)  -.0009(7)  -.0004(7)  .0012(7)
  C6  .0273(10)  .0209(9)  .0340(10)  .0037(7)  -.0015(7)  .0000(7)
  C7  .0199(9)  .0304(10)  .0281(9)  .0060(8)  -.0013(7)  -.0046(7)
  C8  .0175(8)  .0308(10)  .0227(8)  -.0019(7)  -.0010(6)  -.0012(7)
  C9  .0195(8)  .0251(9)  .0187(8)  -.0005(7)  -.0038(6)  -.0011(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
  K1 O1 5_666 2.7402(12) ?
  K1 O2 . 2.7612(12) ?
  K1 O2 2_565 2.7911(12) ?
  K1 O3 5_666 2.8016(12) ?
  K1 O2 7_565 2.8427(12) ?
  K1 O1 7_566 2.8669(13) ?
  K1 O1 . 3.0180(13) ?
  K1 C1 . 3.2147(18) ?
  K1 K1 3_656 4.0308(7) ?
  K1 K1 2_565 4.1811(7) ?
  K1 K1 7_565 4.2549(6) ?
  K1 K1 7_566 4.2549(6) ?
  O1 C1 . 1.2533(19) ?
  O1 K1 5_666 2.7402(12) ?
  O1 K1 7_565 2.8669(13) ?
  O2 C1 . 1.2551(19) ?
  O2 K1 2_565 2.7911(12) ?
  O2 K1 7_566 2.8427(12) ?
  O3 C9 . 1.277(2) ?
  O3 K1 5_666 2.8016(12) ?
  N1 C3 . 1.295(2) ?
  N1 C2 . 1.455(2) ?
  C1 C2 . 1.533(2) ?
  C3 C4 . 1.421(2) ?
  C4 C5 . 1.417(2) ?
  C4 C9 . 1.446(2) ?
  C5 C6 . 1.370(2) ?
  C6 C7 . 1.401(2) ?
  C7 C8 . 1.373(2) ?
  C8 C9 . 1.435(2) ?
_cod_database_code 2011160