#------------------------------------------------------------------------------
#$Date: 2009-08-08 21:17:30 +0300 (Sat, 08 Aug 2009) $
#$Revision: 807 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2008088.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_2008088
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  123
_journal_page_last  126
_publ_section_title
;
1,3-Diamino-5-Ammonio-1,3,5-Trideoxy-cis-Inositol Iodide
;
loop_
_publ_author_name
  'Guido J. Rei\&s^*^'
  'Kaspar Hegetschweiler'
  'J\"urgen Sander'
_chemical_formula_sum  'C6 H16 N3 O3 I'
_chemical_formula_weight  305.12
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  10.2987(8)
_cell_length_b  10.1307(6)
_cell_length_c  11.1151(8)
_cell_angle_alpha  90.00
_cell_angle_beta  115.338(7)
_cell_angle_gamma  90.00
_cell_volume  1048.11(13)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.934
_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
  I 0.57977(2) 0.89076(2) 0.81748(2) 0.03819(11) Uani d . 1 . . I
  O1 0.6489(2) 0.5420(2) 0.15532(19) 0.0214(4) Uani d D 1 . . O
  H1 0.658(4) 0.536(5) 0.079(2) 0.064(14) Uiso d D 1 . . H
  O2 0.5745(2) 0.4777(2) 0.3696(2) 0.0242(4) Uani d D 1 . . O
  H2 0.546(4) 0.417(3) 0.411(4) 0.053(13) Uiso d D 1 . . H
  O3 0.7780(2) 0.6882(2) 0.4259(2) 0.0298(5) Uani d D 1 . . O
  H3 0.755(5) 0.6029(15) 0.418(5) 0.062(15) Uiso d D 1 . . H
  N1 0.3551(3) 0.4707(3) 0.0916(2) 0.0250(6) Uani d D 1 . . N
  H11 0.272(2) 0.459(4) 0.097(4) 0.043(11) Uiso d D 1 . . H
  H12 0.410(3) 0.403(2) 0.136(3) 0.041(11) Uiso d D 1 . . H
  N3 0.7322(3) 0.8072(3) 0.1846(3) 0.0278(6) Uani d D 1 . . N
  H31 0.709(4) 0.818(4) 0.0982(13) 0.038(10) Uiso d D 1 . . H
  H32 0.800(3) 0.744(3) 0.209(4) 0.048(12) Uiso d D 1 . . H
  H33 0.773(4) 0.882(2) 0.228(3) 0.041(11) Uiso d D 1 . . H
  N2 0.5651(3) 0.6918(3) 0.5297(3) 0.0358(7) Uani d D 1 . . N
  H21 0.650(2) 0.651(4) 0.570(4) 0.046(12) Uiso d D 1 . . H
  H22 0.578(5) 0.767(2) 0.576(4) 0.067(15) Uiso d D 1 . . H
  C1 0.4198(3) 0.5922(3) 0.1659(3) 0.0199(6) Uani d D 1 . . C
  H1C 0.351(3) 0.659(2) 0.140(3) 0.024 Uiso d D 1 . . H
  C2 0.4670(3) 0.5780(3) 0.3157(3) 0.0207(6) Uani d D 1 . . C
  H2C 0.387(2) 0.554(3) 0.329(3) 0.025 Uiso d D 1 . . H
  C3 0.5247(3) 0.7092(3) 0.3864(3) 0.0248(6) Uani d D 1 . . C
  H3C 0.450(2) 0.770(3) 0.351(3) 0.030 Uiso d D 1 . . H
  C4 0.6482(3) 0.7617(3) 0.3579(3) 0.0230(6) Uani d D 1 . . C
  H4C 0.668(4) 0.8483(14) 0.388(3) 0.028 Uiso d D 1 . . H
  C5 0.6038(3) 0.7678(3) 0.2071(3) 0.0219(6) Uani d D 1 . . C
  H5C 0.537(3) 0.834(2) 0.169(3) 0.026 Uiso d D 1 . . H
  C6 0.5404(3) 0.6403(3) 0.1308(3) 0.0186(6) Uani d D 1 . . C
  H6C 0.499(3) 0.663(3) 0.0407(13) 0.022 Uiso d 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
  I 0.03931(15) 0.03169(16) 0.04486(16) -0.00196(10) 0.01924(11) -0.00686(9)
  O1 0.0231(10) 0.0206(11) 0.0220(10) 0.0054(8) 0.0112(8) 0.0016(8)
  O2 0.0251(10) 0.0243(11) 0.0254(10) 0.0018(9) 0.0129(8) 0.0058(9)
  O3 0.0259(10) 0.0327(13) 0.0266(11) -0.0038(10) 0.0071(9) -0.0010(10)
  N1 0.0242(13) 0.0240(14) 0.0256(12) -0.0053(11) 0.0095(10) -0.0030(10)
  N3 0.0355(14) 0.0264(15) 0.0263(13) -0.0102(12) 0.0177(12) -0.0028(11)
  N2 0.0511(18) 0.0389(18) 0.0252(14) -0.0149(15) 0.0239(13) -0.0094(12)
  C1 0.0183(13) 0.0195(15) 0.0204(14) 0.0014(11) 0.0069(11) 0.0006(11)
  C2 0.0188(13) 0.0224(15) 0.0243(14) -0.0005(11) 0.0125(11) -0.0004(11)
  C3 0.0299(15) 0.0238(16) 0.0256(15) -0.0015(13) 0.0166(12) -0.0040(12)
  C4 0.0291(15) 0.0181(15) 0.0236(14) -0.0043(13) 0.0132(12) -0.0044(11)
  C5 0.0264(14) 0.0167(14) 0.0258(15) -0.0018(12) 0.0144(12) -0.0002(11)
  C6 0.0205(13) 0.0171(14) 0.0170(12) 0.0021(11) 0.0070(10) 0.0010(11)
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
  O1 C6 . 1.433(3) ?
  O1 H1 . 0.895(10) ?
  O2 C2 . 1.432(4) ?
  O2 H2 . 0.892(10) ?
  O3 C4 . 1.430(4) ?
  O3 H3 . 0.890(10) ?
  N1 C1 . 1.473(4) ?
  N1 H11 . 0.895(10) ?
  N1 H12 . 0.894(10) ?
  N3 C5 . 1.501(4) ?
  N3 H31 . 0.892(10) ?
  N3 H32 . 0.896(10) ?
  N3 H33 . 0.896(10) ?
  N2 C3 . 1.475(4) ?
  N2 H21 . 0.897(10) ?
  N2 H22 . 0.894(10) ?
  C1 C2 . 1.529(4) ?
  C1 C6 . 1.532(4) ?
  C1 H1C . 0.930(10) ?
  C2 C3 . 1.529(4) ?
  C2 H2C . 0.931(10) ?
  C3 C4 . 1.532(4) ?
  C3 H3C . 0.931(10) ?
  C4 C5 . 1.538(4) ?
  C4 H4C . 0.930(10) ?
  C5 C6 . 1.530(4) ?
  C5 H5C . 0.928(10) ?
  C6 H6C . 0.934(10) ?