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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2005889.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_2005889
_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    	'3(N1 H4) +, (C2 H2 O5 P) 3- , 2H2 O'
_chemical_formula_sum    	'C2 H18 N3 O7 P'
_chemical_formula_weight    	227.16
_symmetry_cell_setting    	'monoclinic'
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'
_symmetry_space_group_name_H-M    	'P 21/n'
_cell_length_a    	6.883(6)
_cell_length_b    	10.982(9)
_cell_length_c    	14.148(9)
_cell_angle_alpha    	 90.
_cell_angle_beta    	90.19(6)
_cell_angle_gamma    	 90.
_cell_volume    	1069.4(15)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.411(3)
_cell_measurement_temperature    	150(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 0.64131(4) 0.21600(3) 0.36892(2) 0.0104(1)
    O1 1 0.76629(14) 0.28378(9) 0.29784(7) 0.0168(2)
    O2 1 0.76178(13) 0.12975(8) 0.43069(6) 0.0146(2)
    O3 1 0.47168(13) 0.14965(9) 0.32192(7) 0.0162(2)
    O4 1 0.24297(15) 0.40761(10) 0.38940(8) 0.0224(3)
    O5 1 0.51349(15) 0.50942(9) 0.35616(7) 0.0189(2)
    O6 1 0.0622(2) 0.25626(10) 0.50606(8) 0.0210(2)
    O7 1 0.6916(2) 0.06596(10) 0.61662(7) 0.0213(3)
    C1 1 0.4237(2) 0.42332(11) 0.39473(9) 0.0136(3)
    C2 1 0.5421(2) 0.32946(11) 0.44856(9) 0.0132(3)
    N1 1 0.3771(2) 0.72081(11) 0.26900(8) 0.0158(2)
    N2 1 0.5772(2) 0.05607(11) 0.14703(9) 0.0173(2)
    N3 1 0.6085(2) 0.41588(11) 0.14873(9) 0.0178(2)
    H2 1 0.4683(27) 0.2893(16) 0.4965(14) 0.018(4)
    H20 1 0.6508(29) 0.3614(19) 0.4799(14) 0.027(5)
    H11 1 0.3512(30) 0.7816(20) 0.3058(15) 0.029(5)
    H12 1 0.4010(31) 0.6471(22) 0.3100(15) 0.035(5)
    H13 1 0.2715(32) 0.7080(19) 0.2332(15) 0.029(5)
    H14 1 0.4795(31) 0.7444(19) 0.2397(14) 0.023(5)
    H21 1 0.5613(33) 0.1174(23) 0.1073(16) 0.037(6)
    H22 1 0.5556(28) 0.0921(18) 0.2000(14) 0.020(4)
    H23 1 0.4921(30) 0.0035(20) 0.1367(14) 0.026(5)
    H24 1 0.6947(33) 0.0247(21) 0.1456(15) 0.031(5)
    H31 1 0.6160(27) 0.3645(20) 0.1004(14) 0.027(5)
    H32 1 0.6687(32) 0.3849(22) 0.2038(16) 0.037(6)
    H33 1 0.6724(32) 0.4849(22) 0.1275(15) 0.036(6)
    H34 1 0.4826(32) 0.4255(19) 0.1604(14) 0.026(5)
    H6 1 -0.0303(37) 0.2256(21) 0.4829(17) 0.035(6)
    H61 1 0.1218(34) 0.2912(22) 0.4715(18) 0.037(6)
    H7 1 0.6989(34) 0.0777(22) 0.5589(17) 0.038(6)
    H71 1 0.6393(32) 0.0000(23) 0.6304(15) 0.036(6)