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#$Date: 2016-10-14 13:01:30 +0300 (Fri, 14 Oct 2016) $
#$Revision: 187339 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/31/2003113.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2003113
loop_
_publ_author_name
'Antonia Neels'
'Helen Stoeckli-Evans'
'Jochen Neels'
'Abraham Clearfield'
'Damodara Poojary'
_publ_section_title
;
 Ab Initio Structure Determination of Ammonium Hydrogen Alkyl
 Phosphates from X-ray Powder Diffraction Data
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              478
_journal_page_last               484
_journal_paper_doi               10.1107/S0108768197015589
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'C H8 N O4 P'
_chemical_formula_weight         129.04
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 96.243(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.9645(4)
_cell_length_b                   7.1801(3)
_cell_length_c                   7.8897(3)
_cell_volume                     561.13(4)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.540598
_exptl_absorpt_coefficient_mu    3.65
_exptl_crystal_density_diffrn    1.527
_refine_ls_number_parameters     6
_refine_ls_number_restraints     14
_cod_data_source_file            sh0104.cif
_cod_data_source_block           comp-1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C1 H8 N1 O4 P'
_cod_database_code               2003113
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 '
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
_atom_site_attached_hydrogens
P1 .2246(4) .1052(5) .2916(5) .029(4) Uiso 1 P 0
O1 .3684(6) .2176(8) .2809(9) .042(6) Uiso 1 O 0
O2 .1691(6) .0280(8) .1079(7) .040(5) Uiso 1 O 1
O3 .2585(6) -.0660(8) .4024(8) .043(6) Uiso 1 O 0
O4 .1270(6) .2371(9) .3615(8) .029(6) Uiso 1 O 0
C1 .4743(8) .110(2) .1950(10) .046(7) Uiso 1 C 3
N1 .1643(8) .6203(9) .2270(9) .008(5) Uiso 1 N 4
