#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2003115.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_2003115
_journal_name_full               'Acta Crystallographica, Section B'
_journal_volume                  54
_journal_year     1998
_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
;
_space_group_IT_number           7
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_[local]_cod_cif_authors_sg_H-M  'A n'
loop_
    _publ_author_name
    'Antonia Neels'
    'Helen Stoeckli-Evans'
    'Jochen Neels'
    'Abraham Clearfield'
    'Damodara Poojary'
_chemical_formula_sum            'C3 H12 N O4 P'
_[local]_cod_chemical_formula_sum_orig 'C3 H12 N1 O4 P'
_chemical_formula_weight     157.13
_symmetry_cell_setting     monoclinic
loop_
    _symmetry_equiv_pos_as_xyz
    +x,+y,+z
    x+1/2,-y,z+1/2
_cell_length_a     6.2475(2)
_cell_length_b     29.3825(6)
_cell_length_c     4.63050(10)
_cell_angle_alpha     90.0
_cell_angle_beta     100.904(2)
_cell_angle_gamma     90.0
_cell_volume     834.66(3)
_cell_formula_units_Z     4
_exptl_crystal_density_diffrn     1.245
_exptl_absorpt_coefficient_mu     2.51
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_wavelength     1.540598
_refine_ls_number_parameters     6
_refine_ls_number_restraints     17
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 .5620(7) .3322(2) .4100(10)
                                 .038(4) Uiso 1 P
    O1 .5240(10)
               .3804(2) .5030(10)
                                .0240(10)
                                        Uiso 1 O
    O2 .7390(10)
               .3349(3) .2030(10)
                                .0240(10)
                                        Uiso 1 O
    O3 .3500(10)
               .3080(2) .239(2) .0240(10)
                                        Uiso 1 O
    O4 .6650(10)
               .3059(2) .6870(10)
                                .0240(10)
                                        Uiso 1 O
    C1 .4140(10)
               .4163(3) .315(3) .0240(10)
                                        Uiso 1 C
    C2 .1800(10)
               .4218(3) .351(3) .0240(10)
                                        Uiso 1 C
    C3 .5530(10)
               .4573(3) .314(3) .0240(10)
                                        Uiso 1 C
    N1 .132(2) .2850(2) .717(2) .0240(10)
                                        Uiso 1 N