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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2003114.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_2003114
_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     'C2 H10 N1 O4 P'
_chemical_formula_weight     143.10
_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     12.6453(4)
_cell_length_b     7.1502(2)
_cell_length_c     7.9738(2)
_cell_angle_alpha     90.0
_cell_angle_beta     108.875(2)
_cell_angle_gamma     90.0
_cell_volume     682.18(3)
_cell_formula_units_Z     4
_exptl_crystal_density_diffrn     1.400
_exptl_absorpt_coefficient_mu     3.06
_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 .1786(5) .1037(7) .3265(7) .019(3) Uiso 1 P
    O1 .2873(9) .2230(10)
                        .428(2) .024(2) Uiso 1 O
    O2 .1238(7) .0390(10)
                        .4650(10)
                                .024(2) Uiso 1 O
    O3 .2093(8) -.0720(10)
                         .2460(10)
                                 .024(2) Uiso 1 O
    O4 .0992(8) .2380(10)
                        .2090(10)
                                .024(2) Uiso 1 O
    C1 .3850(10)
               .135(2) .571(2) .024(2) Uiso 1 C
    C2 .4730(10)
               .298(2) .633(2) .024(2) Uiso 1 C
    N1 .1311(9) .608(2) .377(2) .024(2) Uiso 1 N