#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2100307.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_2100307
_journal_name_full  'Acta Crystallographica, Section B'
_journal_year  2005
_publ_section_title
;
'Isostructural phase transition in the m-carboxy
phenyl amonium monohydrogenphosphite'
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
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'
_[local]_cod_chemical_formula_sum_orig 'C7 H10 N1 O5 P1'
_chemical_formula_structural  'C7 H10 N1 O5 P1'
_chemical_formula_iupac  '(C7 H8 N O2) +,(H2 P O3) -'
_chemical_formula_weight  219.13
_symmetry_cell_setting  monoclinic
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  13.036(3)
_cell_length_b  11.538(2)
_cell_length_c  6.6366(13)
_cell_angle_alpha  90.00
_cell_angle_beta  104.73(3)
_cell_angle_gamma  90.00
_cell_volume  965.4(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.508
_diffrn_ambient_temperature  293(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
  H5 0.1278(14) 0.6071(16) 0.008(2) 0.050(5) Uiso d . 1 . . H
  H6 0.1955(12) 0.8086(13) 0.104(2) 0.035(4) Uiso d . 1 . . H
  H3 0.4417(12) 0.5040(14) 0.225(2) 0.044(4) Uiso d . 1 . . H
  H12 0.0527(12) 0.2268(14) -0.017(2) 0.048(4) Uiso d . 1 . . H
  H7 0.3723(14) 0.8526(16) 0.211(3) 0.058(5) Uiso d . 1 . . H
  H8 0.1949(14) 0.4182(14) -0.060(3) 0.049(4) Uiso d . 1 . . H
  H10 0.2138(19) 0.3977(18) 0.181(3) 0.082(6) Uiso d . 1 . . H
  H9 0.3012(19) 0.3710(18) 0.079(3) 0.080(7) Uiso d . 1 . . H
  P1 0.10445(3) 0.13531(3) -0.01752(6) 0.03572(13) Uani d . 1 . . P
  O3 0.20964(7) 0.16772(9) -0.05157(17) 0.0454(3) Uani d . 1 . . O
  O4 0.10345(9) 0.06901(10) 0.17558(15) 0.0533(3) Uani d . 1 . . O
  O5 0.04365(10) 0.06885(13) -0.21676(16) 0.0639(4) Uani d . 1 . . O
  H11 0.001(2) 0.016(2) -0.196(4) 0.096 Uiso d . 1 . . H
  N1 0.24297(9) 0.42377(10) 0.0673(2) 0.0358(3) Uani d . 1 . . N
  O1 0.59823(8) 0.61087(9) 0.35419(18) 0.0478(3) Uani d . 1 . . O
  O2 0.56758(8) 0.80059(8) 0.36805(19) 0.0511(3) Uani d . 1 . . O
  C1 0.53616(10) 0.70225(11) 0.3236(2) 0.0345(3) Uani d . 1 . . C
  C2 0.42153(10) 0.67703(11) 0.2333(2) 0.0320(3) Uani d . 1 . . C
  C3 0.38699(10) 0.56395(11) 0.1909(2) 0.0331(3) Uani d . 1 . . C
  C4 0.27981(10) 0.54327(11) 0.11227(19) 0.0324(3) Uani d . 1 . . C
  C5 0.20668(11) 0.63335(12) 0.0767(2) 0.0387(3) Uani d . 1 . . C
  C6 0.24259(11) 0.74588(13) 0.1175(2) 0.0408(3) Uani d . 1 . . C
  C7 0.34918(11) 0.76837(12) 0.1949(2) 0.0373(3) Uani d . 1 . . C
  H1 0.6608(16) 0.6387(15) 0.395(3) 0.056 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 0.02716(18) 0.0416(2) 0.0360(2) -0.00476(13) 0.00350(13) 0.00284(14)
  O3 0.0274(5) 0.0541(6) 0.0519(7) -0.0065(4) 0.0049(4) 0.0041(5)
  O4 0.0521(6) 0.0694(8) 0.0317(5) -0.0281(5) -0.0018(4) 0.0040(5)
  O5 0.0619(8) 0.0905(10) 0.0334(6) -0.0415(7) 0.0016(5) 0.0026(5)
  N1 0.0299(6) 0.0391(6) 0.0349(7) -0.0036(5) 0.0019(5) -0.0003(5)
  O1 0.0315(5) 0.0376(6) 0.0656(7) 0.0022(4) -0.0039(5) -0.0003(5)
  O2 0.0367(6) 0.0365(6) 0.0750(8) -0.0043(4) 0.0046(5) -0.0064(5)
  C1 0.0333(7) 0.0346(7) 0.0347(7) -0.0018(5) 0.0067(5) 0.0000(5)
  C2 0.0304(6) 0.0349(6) 0.0295(6) 0.0015(5) 0.0054(5) 0.0012(5)
  C3 0.0296(6) 0.0334(7) 0.0335(7) 0.0021(5) 0.0031(5) 0.0020(5)
  C4 0.0296(6) 0.0368(7) 0.0288(6) 0.0004(5) 0.0040(5) 0.0010(5)
  C5 0.0288(6) 0.0469(8) 0.0382(7) 0.0039(5) 0.0045(5) -0.0015(6)
  C6 0.0383(7) 0.0423(7) 0.0394(7) 0.0123(6) 0.0057(6) -0.0025(6)
  C7 0.0416(7) 0.0352(7) 0.0334(7) 0.0047(6) 0.0067(5) -0.0034(5)
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 . 1.4931(11) ?
  P1 O4 . 1.4954(11) ?
  P1 O5 . 1.5593(12) ?
  P1 H12 . 1.253(16) ?
  O5 H11 . 0.85(3) ?
  N1 C4 . 1.4657(17) ?
  N1 H8 . 0.917(18) ?
  N1 H10 . 0.97(2) ?
  N1 H9 . 0.96(2) ?
  O1 C1 . 1.3130(16) ?
  O1 H1 . 0.85(2) ?
  O2 C1 . 1.2169(16) ?
  C1 C2 . 1.4905(18) ?
  C2 C3 . 1.3855(18) ?
  C2 C7 . 1.3938(18) ?
  C3 C4 . 1.3823(18) ?
  C3 H3 . 0.978(16) ?
  C4 C5 . 1.3894(18) ?
  C5 C6 . 1.384(2) ?
  C5 H5 . 1.058(18) ?
  C6 C7 . 1.378(2) ?
  C6 H6 . 0.938(15) ?
  C7 H7 . 1.016(18) ?
_cod_database_code 2100307