#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012971.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_2012971
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  o604
_journal_page_last  o605
_publ_section_title
;
2-Aminoanilinium phosphite
;
loop_
_publ_author_name
  'Abdallah Khaoulana Idrissi'
  'Mohamed Saadi'
  'Mohamed Rafiq'
  'Elizabeth M. Holt'
_chemical_name_common  'o-phenylenediamine phosphite'
_chemical_formula_moiety  'C6 H9 N2 1+, H2 P1 O3 1-'
_chemical_formula_sum  'C6 H11 N2 O3 P'
_chemical_formula_iupac  'C6 H9 N2 1+, H2 P1 O3 1-'
_chemical_formula_weight  190.14
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
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  11.212(8)
_cell_length_b  5.992(5)
_cell_length_c  13.204(14)
_cell_angle_alpha  90.00
_cell_angle_beta  110.16(3)
_cell_angle_gamma  90.00
_cell_volume  832.7(13)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.517
_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
  P1 0.67177(7) 0.06825(11) 0.94968(5) 0.0286(3) Uani d . 1 . . P
  H1 0.7698 0.0370 0.9441 0.050 Uiso d R 1 . . H
  O1 0.6125(2) -0.1656(3) 0.93233(15) 0.0412(6) Uani d . 1 . . O
  H11 0.6178 -0.2240 0.9924 0.050 Uiso d R 1 . . H
  O2 0.6888(2) 0.1537(3) 1.05738(16) 0.0414(6) Uani d . 1 . . O
  O3 0.5969(2) 0.2060(4) 0.85740(16) 0.0396(6) Uani d . 1 . . O
  N1 0.6391(2) 0.5146(4) 0.72571(18) 0.0308(5) Uani d . 1 . . N
  H1A 0.6478 0.4141 0.7784 0.050 Uiso d R 1 . . H
  H1B 0.5636 0.5767 0.7189 0.050 Uiso d R 1 . . H
  H1C 0.6404 0.4548 0.6636 0.050 Uiso d R 1 . . H
  N2 0.6415(2) 0.9039(4) 0.61449(19) 0.0329(6) Uani d . 1 . . N
  H2A 0.6494 1.0469 0.5968 0.050 Uiso d R 1 . . H
  H2B 0.5647 0.8894 0.6212 0.050 Uiso d R 1 . . H
  C1 0.7447(3) 0.6618(5) 0.7634(2) 0.0293(6) Uani d . 1 . . C
  C2 0.7437(3) 0.8527(5) 0.7061(2) 0.0316(6) Uani d . 1 . . C
  C3 0.8496(3) 0.9842(5) 0.7394(3) 0.0411(7) Uani d . 1 . . C
  H3 0.8514 1.1153 0.7022 0.050 Uiso calc R 1 . . H
  C4 0.9519(3) 0.9269(6) 0.8255(3) 0.0479(8) Uani d . 1 . . C
  H4 1.0238 1.0169 0.8458 0.050 Uiso calc R 1 . . H
  C5 0.9505(3) 0.7397(6) 0.8823(3) 0.0496(9) Uani d . 1 . . C
  H5 1.0202 0.7030 0.9426 0.050 Uiso calc R 1 . . H
  C6 0.8473(3) 0.6070(5) 0.8507(2) 0.0400(7) Uani d . 1 . . C
  H6 0.8463 0.4770 0.8889 0.050 Uiso calc R 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 0.0320(4) 0.0198(4) 0.0303(4) 0.0012(3) 0.0061(3) 0.0014(3)
  O1 0.0592(14) 0.0223(11) 0.0342(10) -0.0069(10) 0.0060(9) -0.0009(8)
  O2 0.0623(14) 0.0206(10) 0.0370(11) -0.0002(10) 0.0116(10) -0.0017(8)
  O3 0.0435(12) 0.0291(11) 0.0387(11) -0.0012(9) 0.0044(9) 0.0116(8)
  N1 0.0378(13) 0.0207(11) 0.0300(11) 0.0003(10) 0.0065(10) 0.0041(9)
  N2 0.0412(13) 0.0178(11) 0.0349(12) -0.0007(9) 0.0070(10) 0.0028(9)
  C1 0.0336(14) 0.0204(13) 0.0327(13) -0.0009(11) 0.0098(11) -0.0016(10)
  C2 0.0376(15) 0.0231(13) 0.0318(13) 0.0024(11) 0.0089(12) -0.0019(11)
  C3 0.0442(17) 0.0287(15) 0.0500(17) -0.0059(13) 0.0156(14) -0.0006(13)
  C4 0.0351(16) 0.047(2) 0.055(2) -0.0106(14) 0.0066(14) -0.0064(15)
  C5 0.0377(16) 0.050(2) 0.0494(18) 0.0050(15) -0.0006(14) 0.0041(16)
  C6 0.0411(16) 0.0344(16) 0.0370(15) 0.0069(13) 0.0039(13) 0.0076(13)
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 O2 . 1.461(3) yes
  P1 O3 . 1.471(2) yes
  P1 O1 . 1.534(2) yes
  P1 H1 . 1.1421 no
  O1 H11 . 0.8500 no
  N1 C1 . 1.422(4) yes
  N1 H1A . 0.90 no
  N1 H1B . 0.90 no
  N1 H1C . 0.90 no
  N2 C2 . 1.384(4) yes
  N2 H2A . 0.90 no
  N2 H2B . 0.90 no
  C1 C6 . 1.359(4) yes
  C1 C2 . 1.370(4) yes
  C2 C3 . 1.365(4) yes
  C3 C4 . 1.352(5) yes
  C3 H3 . 0.93 no
  C4 C5 . 1.352(5) yes
  C4 H4 . 0.93 no
  C5 C6 . 1.346(5) yes
  C5 H5 . 0.93 no
  C6 H6 . 0.93 no