#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011179.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_2011179
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  855
_journal_page_last  858
_publ_section_title
;
A structural hierarchy in the hydrogen-bonded adduct
ethane-1,2-diphosphonic acid--4,4'-bipyridyl--water (1/1/2): an N-component,
N-dimensional structure (N = 3) with substructures having N = 1 and 2
;
loop_
_publ_author_name
  'Glidewell, Christopher'
  'Ferguson, George'
  'Lough, Alan J.'
_chemical_formula_moiety  'C10 H10 N2 2+ , C2 H6 O6 P2 2- , 2H2 O'
_chemical_formula_sum  'C12 H20 N2 O8 P2'
_chemical_formula_weight  382.24
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  4.8297(2)
_cell_length_b  7.9967(5)
_cell_length_c  11.0644(6)
_cell_angle_alpha  89.022(3)
_cell_angle_beta  80.294(3)
_cell_angle_gamma  78.500(3)
_cell_volume  412.69(4)
_cell_formula_units_Z  1
_cell_measurement_temperature  100.0(10)
_exptl_crystal_density_diffrn  1.538
_diffrn_ambient_temperature  100.0(10)
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
  N11  .5453(4)  .2342(2)  .12677(16)  .0163(4) Uani d . 1 . . N
  C12  .3553(4)  .3518(3)  .1977(2)  .0187(4) Uani d . 1 . . C
  C13  .1374(4)  .4583(3)  .15081(19)  .0173(4) Uani d . 1 . . C
  C14  .1131(4)  .4423(3)  .02790(18)  .0139(4) Uani d . 1 . . C
  C15  .3118(4)  .3149(3)  -.0426(2)  .0189(4) Uani d . 1 . . C
  C16  .5265(4)  .2139(3)  .00914(19)  .0190(4) Uani d . 1 . . C
  P1  .96759(10)  -.06718(7)  .31005(5)  .01250(16) Uani d . 1 . . P
  O1 1.2443(3)  -.21237(18)  .29072(14)  .0158(3) Uani d . 1 . . O
  O2  .9716(3)  .04811(19)  .19920(13)  .0172(3) Uani d . 1 . . O
  O3  .7152(3)  -.1549(2)  .33540(14)  .0183(3) Uani d . 1 . . O
  C1  .9893(4)  .0541(3)  .44229(18)  .0161(4) Uani d . 1 . . C
  O4  .7177(3)  -.4145(2)  .50614(16)  .0245(4) Uani d D 1 . . O
  H11  .6847  .1692  .1579  .020 Uiso calc R 1 . . H
  H12  .3700  .3626  .2816  .022 Uiso calc R 1 . . H
  H13  .0046  .5421  .2022  .021 Uiso calc R 1 . . H
  H15  .2990  .2977  -.1261  .023 Uiso calc R 1 . . H
  H16  .6629  .1288  -.0397  .023 Uiso calc R 1 . . H
  H1 1.3871  -.1711  .2988  .024 Uiso calc R 1 . . H
  H1A 1.1593  .1077  .4239  .019 Uiso calc R 1 . . H
  H1B  .8174  .1467  .4590  .019 Uiso calc R 1 . . H
  H41  .732(7)  -.339(4)  .450(3)  .044(7) Uiso d D 1 . . H
  H42  .573(10)  -.461(8)  .502(7)  .044(7) Uiso d PD  .50 . . H
  H43  .891(7)  -.473(8)  .499(6)  .044(7) Uiso d PD  .50 . . 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
  N11  .0162(8)  .0165(9)  .0170(8)  -.0040(6)  -.0044(6)  .0039(7)
  C12  .0216(10)  .0188(11)  .0174(10)  -.0049(8)  -.0072(8)  .0000(8)
  C13  .0191(9)  .0165(10)  .0162(10)  -.0021(8)  -.0039(8)  -.0037(8)
  C14  .0133(8)  .0156(10)  .0136(9)  -.0052(7)  -.0022(7)  -.0003(8)
  C15  .0177(9)  .0230(11)  .0153(10)  -.0012(8)  -.0037(8)  -.0031(8)
  C16  .0152(9)  .0218(11)  .0177(10)  .0005(8)  -.0011(8)  -.0022(9)
  P1  .0101(2)  .0149(3)  .0125(3)  -.00176(18)  -.00282(17)  -.00054(19)
  O1  .0110(6)  .0169(8)  .0193(7)  -.0007(5)  -.0041(5)  -.0045(6)
  O2  .0169(7)  .0201(8)  .0140(7)  -.0013(6)  -.0033(5)  .0003(6)
  O3  .0118(6)  .0241(8)  .0211(8)  -.0068(6)  -.0053(6)  .0013(6)
  C1  .0170(9)  .0148(10)  .0155(10)  -.0001(7)  -.0034(7)  -.0033(8)
  O4  .0243(8)  .0267(9)  .0260(9)  -.0106(7)  -.0086(7)  .0064(7)
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
  N11 C12 . 1.334(3) y
  N11 H11 .  .8800 no
  C12 C13 . 1.383(3) y
  C12 H12 .  .9500 no
  C13 C14 . 1.395(3) y
  C13 H13 .  .9500 no
  C14 C15 . 1.397(3) y
  C15 C16 . 1.381(3) y
  C16 N11 . 1.335(3) y
  C14 C14 2_565 1.494(4) y
  C15 H15 .  .9500 no
  C16 H16 .  .9500 no
  P1 O1 . 1.573(2) y
  P1 O2 . 1.522(2) y
  P1 O3 . 1.509(2) y
  P1 C1 . 1.798(2) y
  O1 H1 .  .8400 no
  C1 C1 2_756 1.537(4) y
  C1 H1A .  .9900 no
  C1 H1B .  .9900 no
  O4 H41 .  .86(2) no
  O4 H42 .  .86(2) no
  O4 H43 .  .86(2) no
_cod_database_code 2011179