#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008432.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_2008432
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  539
_journal_page_last  541
_publ_section_title
;
Potassium methoxyacetate tetrahydrate
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Allen W. Apblett'
  'Elizabeth M. Holt'
_chemical_formula_moiety  'C3 H13 K1 O7'
_chemical_formula_sum  'C3 H13 K1 O7'
_chemical_formula_iupac  'K 1+, C3 H5 O3 1-, 4H2 O'
_chemical_formula_weight  200.2
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x,-y,-z
  -x,1/2+y,1/2-z
  +x,-1/2-y,-1/2+z
_cell_length_a  12.189(6)
_cell_length_b  6.640(3)
_cell_length_c  12.393(5)
_cell_angle_alpha  90.0
_cell_angle_beta  105.36(2)
_cell_angle_gamma  90.0
_cell_volume  967.20(8)
_cell_formula_units_Z  4
_cell_measurement_temperature  301
_exptl_crystal_density_diffrn  1.371
_diffrn_ambient_temperature  301
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_calc_attached_atom
  K1 -0.00480(10)
  0.13420(10)
  0.63660(10)
  0.0350(10)
  Uani d .
  O1 0.01310(10)
  0.2115(3) 0.9105(2) 0.0410(10)
  Uani d .
  O2 0.1338(2) -0.0151(3) 0.8704(2) 0.0420(10)
  Uani d .
  O3 0.1793(2) 0.4332(3) 1.0374(2) 0.0420(10)
  Uani d .
  C1 0.1115(2) 0.1420(4) 0.9188(2) 0.0310(10)
  Uani d .
  C2 0.2140(2) 0.2545(4) 0.9920(2) 0.0340(10)
  Uani d .
  H2A 0.2533 0.1682 1.0519 0.080 Uiso calc R
  H2B 0.2656 0.2886 0.9482 0.080 Uiso calc R
  C3 0.2698(3) 0.5285(5) 1.1173(3) 0.0630(10)
  Uani d .
  H3A 0.2417 0.6476 1.1449 0.080 Uiso calc R
  H3B 0.3000 0.4380 1.1784 0.080 Uiso calc R
  H3C 0.3288 0.5647 1.0827 0.080 Uiso calc R
  O10 0.1419(2) 0.0409(3) 1.2289(2) 0.0460(10)
  Uani d .
  H10A 0.2148 0.0156 1.2375 0.080 Uiso calc R
  H10B 0.1139 -0.0464 1.1968 0.080 Uiso calc R
  O11 0.5030(2) 0.8460(3) 1.1252(2) 0.0480(10)
  Uani d .
  H11A 0.5539 0.9317 1.1185 0.080 Uiso calc R
  H11B 0.4657 0.8493 1.1615 0.080 Uiso calc R
  O12 0.3878(2) -0.0183(3) 1.2834(2) 0.0500(10)
  Uani d .
  H12A 0.4273 -0.0385 1.2469 0.080 Uiso calc R
  H12B 0.4184 0.0953 1.3101 0.080 Uiso calc R
  O13 0.3531(2) 0.8527(3) 0.9103(2) 0.0450(10)
  Uani d .
  H13A 0.2916 0.8854 0.9025 0.080 Uiso calc R
  H13B 0.3632 0.7365 0.8851 0.080 Uiso calc R
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 0.0360(10)
  0.0300(10)
  0.0380(10)
  -0.0030(10)
  0.0090(10)
  -0.0020(10)
  O1 0.0290(10)
  0.0350(10)
  0.0540(10)
  0.0000(10)
  0.0040(10)
  -0.0060(10)
  O2 0.0380(10)
  0.0340(10)
  0.0540(10)
  0.0000(10)
  0.0090(10)
  -0.0120(10)
  O3 0.0380(10)
  0.0390(10)
  0.0440(10)
  -0.0040(10)
  0.0000(10)
  -0.0130(10)
  C1 0.0310(10)
  0.0280(10)
  0.0320(10)
  0.0000(10)
  0.0060(10)
  0.0030(10)
  C2 0.0290(10)
  0.0350(10)
  0.0350(10)
  0.0000(10)
  0.0040(10)
  -0.0050(10)
  C3 0.059(2) 0.058(2) 0.062(2) -0.017(2) -0.0020(10)
  -0.021(2)
  O10 0.0360(10)
  0.0450(10)
  0.0530(10)
  -0.0010(10)
  0.0050(10)
  -0.0100(10)
  O11 0.0440(10)
  0.0530(10)
  0.0450(10)
  -0.0060(10)
  0.0100(10)
  0.0050(10)
  O12 0.0410(10)
  0.0480(10)
  0.0600(10)
  -0.0080(10)
  0.0150(10)
  -0.0060(10)
  O13 0.0360(10)
  0.0470(10)
  0.0490(10)
  0.0020(10)
  0.0050(10)
  -0.0050(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  K1 O1 . . 3.382(3) yes
  K1 O2 . . 3.104(2) yes
  K1 O1 . 3_546 2.863(2) yes
  K1 O3 . 3_546 2.920(2) yes
  K1 O2 . 3_556 2.798(2) yes
  K1 O1 . 4_565 3.045(3) yes
  K1 O3 . 4_565 2.865(3) yes
  K1 O10 . 2_557 2.898(3) yes
  K1 O10 . 4_565 2.842(2) yes
  O1 C1 . . 1.263(3) yes
  O2 C1 . . 1.269(3) yes
  O3 C2 . . 1.425(3) yes
  O3 C3 . . 1.422(4) yes
  C1 C2 . . 1.530(3) yes
  K1 K1 . 2_556 3.856(2) no
  K1 K1 . 3_556 4.331(2) no