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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/2/2003113.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_2003113
_journal_name_full     'Acta Crystallographica, Section B'
_journal_year     1998
_journal_volume     B54
_journal_page_first     478
_journal_page_last     484
_publ_section_title
;
 Ab Initio Structure Determination of Ammonium Hydrogen Alkyl Phosphates
 from X-Ray Powder Diffraction Data
;
loop_
    _publ_author_name
    'Antonia Neels'
    'Helen Stoeckli-Evans'
    'Jochen Neels'
    'Abraham Clearfield'
    'Damodara Poojary'
_chemical_formula_sum     'C1 H8 N1 O4 P'
_chemical_formula_weight     129.04
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/c'
loop_
    _symmetry_equiv_pos_as_xyz
    ' x,y,z'
    ' -x,+y+1/2,-z+1/2'
    ' -x,-y,-z'
    ' +x,-y+1/2,+z+1/2 '
_cell_length_a     9.9645(4)
_cell_length_b     7.1801(3)
_cell_length_c     7.8897(3)
_cell_angle_alpha     90.0
_cell_angle_beta     96.243(3)
_cell_angle_gamma     90.0
_cell_volume     561.13(4)
_cell_formula_units_Z     4
_exptl_crystal_density_diffrn     1.527
_exptl_absorpt_coefficient_mu     3.65
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_wavelength     1.540598
_refine_ls_number_parameters     6
_refine_ls_number_restraints     14
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_occupancy
    _atom_site_type_symbol
    P1 .2246(4) .1052(5) .2916(5) .029(4) Uiso 1 P
    O1 .3684(6) .2176(8) .2809(9) .042(6) Uiso 1 O
    O2 .1691(6) .0280(8) .1079(7) .040(5) Uiso 1 O
    O3 .2585(6) -.0660(8) .4024(8) .043(6) Uiso 1 O
    O4 .1270(6) .2371(9) .3615(8) .029(6) Uiso 1 O
    C1 .4743(8) .110(2) .1950(10)
                                .046(7) Uiso 1 C
    N1 .1643(8) .6203(9) .2270(9) .008(5) Uiso 1 O