#------------------------------------------------------------------------------
#$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008181.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_2008181
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_publ_section_title
;
Potassium 2,4-dichloro-6-nitrophenolate
;
loop_
_publ_author_name
  'Vasiliev, Alexander D.'
  'Solovyov, Leonid A.'
_chemical_name_common  "Potassium 2,4-dichloro-6-nitrophenolate"
_chemical_formula_moiety  'K 1+, C6 H2 Cl2 N O3 1-'
_chemical_formula_sum  'C6 H2 Cl2 K N O3'
_chemical_formula_iupac  'K 1+, C6 H2 Cl2 N O3 1-'
_chemical_formula_weight  246.09
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  14.8400(10)
_cell_length_b  7.0447(7)
_cell_length_c  4.2585(4)
_cell_angle_alpha  81.292(8)
_cell_angle_beta  84.988(8)
_cell_angle_gamma  84.837(8)
_cell_volume  437.05(7)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.870
_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
  K 0.94401(4) 0.20013(10) 0.17474(15) 0.0324(4) Uani d . 1 . . K
  Cl1 0.73336(6) 1.23726(12) 0.9996(2) 0.0445(4) Uani d . 1 . . Cl
  Cl2 0.52833(7) 0.72451(18) 0.6599(3) 0.0724(5) Uani d . 1 . . Cl
  O1 0.88529(14) 0.9996(3) 0.7458(6) 0.0334(6) Uani d . 1 . . O
  O3 0.94709(16) 0.7303(4) 0.3884(6) 0.0486(7) Uani d . 1 . . O
  O2 0.85457(19) 0.5427(4) 0.2655(9) 0.0626(9) Uani d . 1 . . O
  N 0.86917(18) 0.6772(4) 0.4010(7) 0.0337(7) Uani d . 1 . . N
  C1 0.7954(2) 0.7772(4) 0.5575(7) 0.0273(7) Uani d . 1 . . C
  C2 0.8094(2) 0.9382(4) 0.7121(7) 0.0263(7) Uani d . 1 . . C
  C3 0.7253(2) 1.0311(4) 0.8303(7) 0.0287(8) Uani d . 1 . . C
  C4 0.6421(2) 0.9678(5) 0.8151(8) 0.0370(8) Uani d . 1 . . C
  H4 0.5904 1.0335 0.8977 0.049(8) Uiso calc R 1 . . H
  C5 0.6347(2) 0.8039(5) 0.6752(9) 0.0387(9) Uani d . 1 . . C
  C6 0.7094(2) 0.7105(5) 0.5455(8) 0.0348(8) Uani d . 1 . . C
  H6 0.7038 0.6028 0.4488 0.049(8) Uiso calc 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
  K 0.0241(5) 0.0359(6) 0.0387(6) 0.0038(3) -0.0035(3) -0.0132(4)
  Cl1 0.0366(6) 0.0377(6) 0.0624(7) 0.0075(4) -0.0062(4) -0.0217(5)
  Cl2 0.0277(6) 0.0837(9) 0.1138(10) -0.0215(5) -0.0001(5) -0.0332(7)
  O1 0.0200(12) 0.0355(13) 0.0470(14) -0.0034(9) -0.0046(9) -0.0112(10)
  O3 0.0231(14) 0.0754(19) 0.0511(16) 0.0014(12) 0.0027(10) -0.0277(14)
  O2 0.0499(17) 0.0480(17) 0.100(2) 0.0043(13) -0.0080(15) -0.0455(17)
  N 0.0293(16) 0.0352(16) 0.0371(15) 0.0058(12) -0.0067(11) -0.0098(13)
  C1 0.0234(16) 0.0258(16) 0.0316(16) 0.0030(12) -0.0026(12) -0.0032(13)
  C2 0.0218(17) 0.0260(16) 0.0288(16) 0.0009(12) -0.0041(12) 0.0025(13)
  C3 0.0256(17) 0.0272(17) 0.0323(16) 0.0019(12) -0.0023(12) -0.0030(13)
  C4 0.0213(17) 0.043(2) 0.044(2) 0.0029(14) 0.0003(14) -0.0045(16)
  C5 0.0217(17) 0.041(2) 0.054(2) -0.0074(14) -0.0026(14) -0.0060(16)
  C6 0.0319(19) 0.0287(18) 0.044(2) -0.0049(14) -0.0067(14) -0.0036(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
  K O3 2_766 2.694(3) y
  K O2 . 2.711(3) y
  K O1 1_544 2.715(2) y
  K O1 1_545 2.735(2) y
  K O3 2_765 2.777(3) y
  K O1 2_766 2.806(2) y
  K Cl1 1_544 3.2555(11) ?
  K O3 1_545 3.294(3) ?
  K C2 1_545 3.349(3) ?
  Cl1 C3 . 1.734(3) y
  Cl2 C5 . 1.731(3) y
  O1 C2 . 1.269(4) y
  O3 N . 1.241(4) y
  O2 N . 1.226(4) y
  N C1 . 1.420(4) y
  C1 C6 . 1.406(4) y
  C1 C2 . 1.434(5) y
  C2 C3 . 1.444(4) y
  C3 C4 . 1.359(4) y
  C4 C5 . 1.394(5) y
  C5 C6 . 1.356(5) y