#------------------------------------------------------------------------------
#$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100306.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_2100306
_journal_name_full  'Acta Crystallographica, Section B'
_journal_year  2005
_publ_section_title
;
'Isostructural phase transition in the m-carboxy
phenyl amonium monohydrogenphosphite'
;
loop_
_publ_author_name
  'Bendeif, El-eulmi'
  'Dahaoui, Slimane'
  'Fran\,cois, Michel'
  'Benali-Cherif, Nourredine'
  'Lecomte, Claude'
_chemical_name_common  'm-carboxyphenyl ammonium monohydrogenphosphite'
_chemical_formula_moiety  'C7 H8 N O2, H2 O3 P'
_chemical_formula_sum  'C7 H10 N O5 P'
_chemical_formula_structural  'C7 H10 N O5 P'
_chemical_formula_iupac  '(C7 H8 N O2) +,(H2 P O3) -'
_chemical_formula_weight  219.13
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
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  12.1405(7)
_cell_length_b  12.4273(9)
_cell_length_c  6.3851(4)
_cell_angle_alpha  90.00
_cell_angle_beta  100.122(5)
_cell_angle_gamma  90.00
_cell_volume  948.35(11)
_cell_formula_units_Z  4
_cell_measurement_temperature  100(2)
_exptl_crystal_density_diffrn  1.535
_diffrn_ambient_temperature  100(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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  H3 0.4481(14) 0.4954(14) 0.200(3) 0.020(4) Uiso d . 1 . . H
  H5 0.1146(13) 0.5682(13) 0.089(3) 0.017(4) Uiso d . 1 . . H
  H6 0.1563(14) 0.7448(14) 0.207(3) 0.020(4) Uiso d . 1 . . H
  H7 0.3429(13) 0.8000(13) 0.313(2) 0.013(3) Uiso d . 1 . . H
  H8 0.1995(15) 0.4057(15) -0.048(3) 0.025(4) Uiso d . 1 . . H
  H9 0.3077(16) 0.3710(15) 0.058(3) 0.026(4) Uiso d . 1 . . H
  H10 0.2214(14) 0.3736(14) 0.171(3) 0.022(4) Uiso d . 1 . . H
  H12 0.0350(14) 0.2349(13) 0.045(3) 0.019(4) Uiso d . 1 . . H
  P1 0.08903(2) 0.148552(19) 0.00442(4) 0.01075(9) Uani d . 1 . . P
  O3 0.19991(6) 0.18298(6) -0.05227(12) 0.01362(15) Uani d . 1 . . O
  O4 0.09552(7) 0.07376(6) 0.19388(12) 0.01685(16) Uani d . 1 . . O
  O5 0.01562(7) 0.09953(6) -0.20055(12) 0.01754(17) Uani d . 1 . . O
  H11 -0.0263(15) 0.0333(15) -0.187(3) 0.026 Uiso d . 1 . . H
  N1 0.25015(7) 0.40729(7) 0.07221(14) 0.01168(16) Uani d . 1 . . N
  O1 0.60643(6) 0.61538(6) 0.35793(13) 0.01649(16) Uani d . 1 . . O
  O2 0.55142(6) 0.78693(6) 0.38997(13) 0.01573(16) Uani d . 1 . . O
  C1 0.52995(8) 0.69219(8) 0.34391(15) 0.01197(18) Uani d . 1 . . C
  C2 0.41256(8) 0.65463(7) 0.27064(16) 0.01128(18) Uani d . 1 . . C
  C3 0.38907(8) 0.54785(8) 0.20498(15) 0.01163(18) Uani d . 1 . . C
  C4 0.27782(8) 0.51850(8) 0.13834(15) 0.01088(17) Uani d . 1 . . C
  C5 0.19020(8) 0.59120(8) 0.13855(16) 0.01305(18) Uani d . 1 . . C
  C6 0.21458(8) 0.69674(8) 0.20500(16) 0.01388(19) Uani d . 1 . . C
  C7 0.32573(8) 0.72896(8) 0.26893(15) 0.01301(18) Uani d . 1 . . C
  H1 0.6753(14) 0.6396(13) 0.414(3) 0.020 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
  P1 0.00984(14) 0.01082(14) 0.01095(14) -0.00121(7) 0.00005(9) -0.00014(7)
  O3 0.0100(3) 0.0148(3) 0.0156(3) -0.0015(2) 0.0010(2) 0.0000(3)
  O4 0.0198(4) 0.0174(3) 0.0116(3) -0.0077(3) -0.0020(3) 0.0022(3)
  O5 0.0194(4) 0.0180(4) 0.0129(3) -0.0080(3) -0.0036(3) 0.0022(3)
  N1 0.0111(4) 0.0104(3) 0.0128(4) -0.0008(3) 0.0001(3) -0.0006(3)
  O1 0.0108(3) 0.0142(3) 0.0226(4) 0.0007(3) -0.0021(3) -0.0009(3)
  O2 0.0133(3) 0.0136(3) 0.0200(4) -0.0024(3) 0.0021(3) -0.0029(3)
  C1 0.0116(4) 0.0131(4) 0.0110(4) -0.0008(3) 0.0011(3) 0.0002(3)
  C2 0.0104(4) 0.0115(4) 0.0115(4) -0.0012(3) 0.0005(3) -0.0001(3)
  C3 0.0105(4) 0.0115(4) 0.0124(4) 0.0004(3) 0.0007(3) 0.0003(3)
  C4 0.0112(4) 0.0103(4) 0.0107(4) -0.0010(3) 0.0007(3) -0.0002(3)
  C5 0.0109(4) 0.0134(4) 0.0144(4) 0.0005(3) 0.0008(3) -0.0006(3)
  C6 0.0111(4) 0.0142(4) 0.0158(4) 0.0021(3) 0.0008(3) -0.0017(3)
  C7 0.0130(4) 0.0124(4) 0.0131(4) 0.0002(3) 0.0009(3) -0.0014(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  P1 O3 . 1.5157(7) ?
  P1 O4 . 1.5165(8) ?
  P1 O5 . 1.5711(8) ?
  P1 H12 . 1.307(16) ?
  O5 H11 . 0.979(18) ?
  N1 C4 . 1.4668(12) ?
  N1 H8 . 0.894(18) ?
  N1 H9 . 0.849(19) ?
  N1 H10 . 0.880(18) ?
  O1 C1 . 1.3236(12) ?
  O1 H1 . 0.902(17) ?
  O2 C1 . 1.2303(12) ?
  C1 C2 . 1.4945(13) ?
  C2 C7 . 1.4002(13) ?
  C2 C3 . 1.4057(13) ?
  C3 C4 . 1.3914(13) ?
  C3 H3 . 0.973(17) ?
  C4 C5 . 1.3959(13) ?
  C5 C6 . 1.3941(14) ?
  C5 H5 . 0.960(16) ?
  C6 C7 . 1.3980(13) ?
  C6 H6 . 0.928(17) ?
  C7 H7 . 0.939(16) ?