#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012693.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_2012693
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  i66
_journal_page_last  i68
_publ_section_title
;
Bis(ammonium) fluorophosphate at room temperature
;
loop_
_publ_author_name
  "Krupkov\'a, Radmila"
  "F\'abry, Jan"
  "C\'isa\<rov\'a, Ivana"
  "Van\<ek, P\<remysl"
_chemical_formula_moiety  '(N H4)2 (F P O3)'
_chemical_formula_sum  'H8 F N2 O3 P'
_chemical_formula_structural  '(N H4)2 (F P O3)'
_chemical_formula_iupac  '(N H4)2 (F O3 P)'
_chemical_formula_weight  134
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1 x,y,z
  2 -x,-y,1/2+z
  3 1/2-x,1/2+y,1/2+z
  4 1/2+x,1/2-y,z
_cell_length_a  7.9481(2)
_cell_length_b  11.3472(3)
_cell_length_c  6.0425(3)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  544.97(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  292.0(10)
_cell_measurement_pressure  10000
_exptl_crystal_density_diffrn  1.633
_diffrn_ambient_temperature  291
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_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
  P 0.30924(3) 0.37324(2) 0.25 0.02187(11) Uani . 1 P
  N1 0.85814(14) 0.46079(9) 0.2665(3) 0.0292(3) Uani . 1 N
  N2 0.91018(14) 0.80919(10) 0.2611(3) 0.0343(3) Uani . 1 N
  F 0.49926(8) 0.41610(7) 0.2586(2) 0.0437(2) Uani . 1 F
  O1 0.21318(12) 0.48190(9) 0.3206(2) 0.0319(3) Uani . 1 O
  O2 0.30211(15) 0.27216(11) 0.4070(2) 0.0422(4) Uani . 1 O
  O3 0.28164(13) 0.34436(10) 0.0099(2) 0.0331(3) Uani . 1 O
  H1 0.9676(17) 0.4632(12) 0.274(4) 0.033(4) Uiso D 1 H
  H2 0.826(2) 0.4780(17) 0.130(2) 0.036(5) Uiso D 1 H
  H3 0.809(2) 0.5117(17) 0.363(3) 0.030(5) Uiso D 1 H
  H4 0.838(2) 0.3860(12) 0.304(3) 0.036(5) Uiso D 1 H
  H5 0.846(2) 0.7622(16) 0.352(3) 0.032(4) Uiso D 1 H
  H6 1.008(2) 0.8253(17) 0.327(3) 0.052(6) Uiso D 1 H
  H7 0.859(2) 0.8760(13) 0.271(4) 0.041(4) Uiso D 1 H
  H8 0.898(3) 0.777(2) 0.130(3) 0.082(8) Uiso D 1 H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
  P 0.0219(2) 0.0219(2) 0.0218(2) -0.00026(8) 0.00069(14) -0.00011(16) P
  N1 0.0259(5) 0.0326(5) 0.0290(7) 0.0019(4) -0.0026(6) -0.0025(6) N
  N2 0.0359(6) 0.0290(5) 0.0379(7) -0.0017(4) -0.0026(7) 0.0008(7) N
  F 0.0232(3) 0.0496(4) 0.0583(5) -0.0021(3) -0.0030(5) -0.0034(7) F
  O1 0.0301(4) 0.0285(5) 0.0370(6) 0.0025(3) 0.0017(4) -0.0061(4) O
  O2 0.0602(8) 0.0316(6) 0.0349(7) 0.0021(4) 0.0049(5) 0.0088(5) O
  O3 0.0396(4) 0.0362(5) 0.0236(6) -0.0009(4) 0.0001(4) -0.0044(4) O
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  P F . . 1.5875(8) yes
  P O1 . . 1.5120(10)
  yes
  P O2 . . 1.4890(10)
  yes
  P O3 . . 1.5030(10)
  yes
  N1 H1 . . 0.870(10)
  no
  N1 H2 . . 0.88(2) no
  N1 H3 . . 0.91(2) no
  N1 H4 . . 0.89(2) no
  N2 H5 . . 0.92(2) no
  N2 H6 . . 0.89(2) no
  N2 H7 . . 0.86(2) no
  N2 H8 . . 0.88(2) no
  N1 F . . 2.8975(13) no
  N1 O1 . 1_655 2.8508(15) no
  N1 O1 . 2_664 2.829(2) no
  N1 O1 . 2_665 3.457(2) no
  N1 O2 . 4_555 2.8117(18) no
  N1 O3 . 2_665 2.8785(18) no
  N2 F . 3_654 3.348(2) no
  N2 F . 3_655 3.321(2) no
  N2 F . 4_565 3.1966(14) no
  N2 O1 . 4_565 2.8636(16) no
  N2 O2 . 2_664 2.877(2) no
  N2 O2 . 3_654 3.160(2) no
  N2 O3 . 2_665 2.761(2) no
  N2 O3 . 3_655 2.9017(19) no
  O1 H1 . 1_455 1.983(14) no
  O1 H2 . 2_665 1.951(17) no
  O1 H7 . 4_465 2.007(17) no
  O2 H4 . 4_455 1.920(15) no
  O2 H8 . 2_665 2.16(2) no
  O3 H3 . 2_664 1.99(2) no
  O3 H5 . 2_664 1.848(18) no
  O3 H6 . 3_644 2.016(19) no