#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2005890.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_2005890
_journal_name_full  'Acta Crystallographica'
_journal_year       1997
_journal_volume    	C53
_journal_page_first    	28
_journal_page_last    	42
_publ_section_title    	
;
Phosphonoacetic Acid (H~3~AP) and its Salts
KH~2~AP.H~2~O, (NH~4~)H~2~AP, LiH~2~AP, NaH~2~AP.2H~2~O, K~2~HAP, (NH~4~)~2~HAP,
Na~2~HAP.2H~2~O, (NH~4~)~3~AP.2H~2~O and Na~3~AP.10H~2~O
;
_chemical_formula_moiety    	'3Na 1+, (C2 H2 O5 P) 3- , 10H2 O'
_chemical_formula_sum    	'C2 H22 Na3 O15 P'
_chemical_formula_weight    	386.14
_symmetry_cell_setting    	'monoclinic'
loop_
_symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z'
    '-x, -y, -z'
    'x, -y-1/2, z'
_symmetry_space_group_name_H-M    	'P 21/m'
_cell_length_a    	7.891(6)
_cell_length_b    	24.846(17)
_cell_length_c    	8.324(6)
_cell_angle_alpha    	 90.
_cell_angle_beta    	101.46(6)
_cell_angle_gamma    	 90.
_cell_volume    	1599(3)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.604(3)
_exptl_crystal_density_meas    	1.615
_cell_measurement_temperature    	297(1)
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
    P 1 0.30391(5) 0.63037(2) 0.35779(4) 0.0170(1)
    O1 1 0.42258(14) 0.66693(5) 0.47632(13) 0.0248(3)
    O2 1 0.40618(15) 0.58910(5) 0.27960(13) 0.0248(3)
    O3 1 0.17975(15) 0.66221(5) 0.22847(13) 0.0253(3)
    O4 1 -0.0643(2) 0.64691(5) 0.5143(2) 0.0316(3)
    O5 1 0.1531(2) 0.63867(6) 0.72611(14) 0.0350(3)
    C1 1 0.0823(2) 0.62848(6) 0.5806(2) 0.0231(3)
    C2 1 0.1761(3) 0.59260(6) 0.4794(2) 0.0247(3)
    Na1 1 0.29673(8) 0.41084(3) 0.04809(8) 0.0263(2)
    Na2 1 0 0.5 0 0.0293(3)
    Na3 1 0.94048(12) 0.75 0.52693(12) 0.0293(3)
    Na4 1 0.65886(12) 0.75 0.15307(11) 0.0255(2)
    Na5* 0.50 0.2889(2) 0.77438(7) 0.8402(2) 0.0341(4)
    O6 1 0.7002(2) 0.65123(5) 0.1888(2) 0.0320(3)
    O7 1 0.2290(2) 0.48606(6) 0.8536(2) 0.0353(3)
    O8 1 0.0055(2) 0.59695(5) -0.0118(2) 0.0284(3)
    O9 1 0.4086(2) 0.58392(6) 0.9420(2) 0.0352(3)
    O10 1 0.6840(2) 0.65128(6) 0.7318(2) 0.0342(3)
    O11 1 0.2537(2) 0.48761(6) 0.2200(2) 0.0332(3)
    O12 1 0.7168(2) 0.55174(6) 0.4544(2) 0.0341(3)
    O13 1 0.6458(2) 0.75 0.4413(2) 0.0247(4)
    O14 1 0.3475(3) 0.75 0.1163(3) 0.0298(4)
    O15 1 -0.0388(3) 0.75 0.2262(3) 0.0349(4)
    O16 1 0.6002(3) 0.75 0.8679(3) 0.0391(5)
    O17 1 0.2419(3) 0.75 0.5712(3) 0.0261(4)
    O18* 0.50 0.0100(4) 0.73251(14) 0.8224(4) 0.0374(7)
    H21 1 0.0998(34) 0.5716(11) 0.3976(31) 0.048(7)
    H22 1 0.2485(27) 0.5674(9) 0.5495(25) 0.031(5)
    H6 1 0.7989(41) 0.6493(13) 0.2649(39) 0.069(9)
    H61 1 0.6044(37) 0.6346(12) 0.2185(33) 0.057(8)
    H7 1 0.2767(31) 0.5163(11) 0.8759(29) 0.041(6)
    H71 1 0.2350(34) 0.4757(11) 0.7626(36) 0.053(7)
    H8 1 0.0413(30) 0.6087(9) -0.0921(29) 0.035(6)
    H81 1 0.0455(34) 0.6145(11) 0.0578(33) 0.044(7)
    H9 1 0.3895(37) 0.5895(11) 1.0327(38) 0.056(8)
    H91 1 0.3395(34) 0.6029(11) 0.8820(31) 0.042(7)
    H10 1 0.7632(32) 0.6551(10) 0.6873(30) 0.040(6)
    H101 1 0.6100(33) 0.6525(10) 0.6562(31) 0.041(7)
    H11 1 0.2627(31) 0.4773(10) 0.3096(34) 0.041(6)
    H111 1 0.3023(38) 0.5173(12) 0.2324(36) 0.060(8)
    H12 1 0.7767(37) 0.5762(13) 0.4825(36) 0.057(9)
    H121 1 0.6188(34) 0.5605(10) 0.4140(30) 0.041(7)
    H13 1 0.5817(31) 0.7212(10) 0.4437(29) 0.041(6)
    H14 1 0.2911(31) 0.7211(10) 0.1549(31) 0.047(7)
    H15 1 0.0258(34) 0.7200(10) 0.2436(32) 0.049(7)
    H16 1 0.6353(35) 0.7257(10) 0.8285(35) 0.055(8)
    H17 1 0.2929(32) 0.7218(10) 0.5497(31) 0.047(7)
    H18* 0.50 0.0483(75) 0.7068(24) 0.8228(71) 0.050(18)
    H181* 0.50 -0.0309(80) 0.7381(43) 0.8882(80) 0.092(29)