#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2005586.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_2005586
_journal_name_full  'Acta Crystallographica'
_journal_year      1996
_chemical_formula_moiety 	'K 1+ , C3 H4 O6 P1 1- , C3 H5 O6 P1'
_chemical_formula_sum 	'C6 H9 K O12 P2'
_chemical_formula_weight 	374.17
_symmetry_cell_setting 	'monoclinic'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'
_cell_length_a 	11.927(7)
_cell_length_b 	6.803(4)
_cell_length_c 	17.215(11)
_cell_angle_alpha 	90.
_cell_angle_beta 	101.91(5)
_cell_angle_gamma 	90.
_cell_volume 	1367(2)
_cell_formula_units_Z 	4
_exptl_crystal_density_diffrn 	1.818(3)
_exptl_crystal_density_meas 	1.77
_cell_measurement_temperature 	150(2)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 K 0.973(2) 0.11613(4) 0.15807(8) 0.08409(3) 0.0180(2)
 K1 0.027(2) 0.113(2) 0.348(4) 0.0846(13) 0.021(5)
 P1 1 0.60334(5) 0.30302(10) 0.35052(4) 0.0173(2)
 O11 1 0.6311(3) 0.5164(4) 0.33225(15) 0.0415(7)
 O12 1 0.7149(2) 0.1871(5) 0.35865(14) 0.0451(8)
 O13 1 0.5430(2) 0.2784(3) 0.41716(10) 0.0200(4)
 O14 1 0.5213(2) 0.2293(3) 0.27199(10) 0.0215(4)
 O15 1 0.3392(2) 0.2994(3) 0.15866(11) 0.0221(4)
 O16 1 0.4450(2) 0.3240(3) 0.06620(11) 0.0228(4)
 C11 1 0.4317(2) 0.2959(4) 0.13893(14) 0.0174(5)
 C12 1 0.5408(2) 0.2581(4) 0.19644(14) 0.0175(5)
 C13 1 0.6422(3) 0.2555(6) 0.1768(2) 0.0303(7)
 H11 1 0.6321(30) 0.5832(59) 0.3673(22) 0.027(10)
 H12 1 0.7339(39) 0.1279(73) 0.3899(29) 0.051(15)
 H16 1 0.3859(37) 0.3799(65) 0.0415(26) 0.042(11)
 H13 1 0.7084(32) 0.2269(53) 0.2090(21) 0.026(9)
 H13' 1 0.6445(32) 0.2583(57) 0.1302(25) 0.033(10)
 P2 0.973(2) 0.19262(5) 0.66109(10) 0.00837(4) 0.0143(2)
 P21 0.027(2) 0.194(2) 0.846(4) 0.0087(13) 0.011(5)
 O21 1 0.2731(2) 0.5137(3) -0.01501(10) 0.0185(4)
 O22 1 0.1287(2) 0.5589(3) 0.06778(11) 0.0190(4)
 O23 1 0.1114(2) 0.7604(3) -0.05668(11) 0.0226(4)
 O24 1 0.2667(2) 0.8380(3) 0.05666(11) 0.0188(4)
 O25 1 0.2121(2) 0.8508(3) 0.19680(11) 0.0228(4)
 O26 1 0.3848(2) 0.7465(4) 0.26122(12) 0.0282(5)
 C21 1 0.3198(3) 0.7946(4) 0.20090(15) 0.0189(5)
 C22 1 0.3542(2) 0.7996(4) 0.12243(15) 0.0188(5)
 C23 1 0.4618(3) 0.7818(5) 0.1156(2) 0.0269(6)
 H22 1 0.0787(40) 0.6360(74) 0.0701(28) 0.054(14)
 H25 1 0.1907(29) 0.8183(52) 0.2429(23) 0.025(9)
 H23 1 0.4744(37) 0.8004(66) 0.0625(27) 0.048(12)
 H23' 1 0.5229(31) 0.7647(54) 0.1620(22) 0.026(9)