#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012162.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_2012162
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  952
_journal_page_last  954
_publ_section_title
;
N,N'-Dimethylpiperazinium (2+) phosphonoacetate: hydrogen-bonded
sheets containing templated R^6^~6~(28) rings
;
loop_
_publ_author_name
  'Farrell, Dorcas M. M.'
  'Ferguson, George'
  'Lough, Alan J.'
  'Glidewell, Christopher'
_chemical_formula_moiety  'C6 H16 N2 2+ , 2C2 H4 O5 P - '
_chemical_formula_sum  'C10 H24 N2 O10 P2'
_chemical_formula_weight  394.25
_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  5.9217(4)
_cell_length_b  8.9858(5)
_cell_length_c  8.9987(6)
_cell_angle_alpha  61.730(3)
_cell_angle_beta  81.885(3)
_cell_angle_gamma  81.448(4)
_cell_volume  415.65(5)
_cell_formula_units_Z  1
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.575
_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
  N1  .5601(3)  .6266(2)  .5401(2)  .0274(5) Uani d . 1 . . N
  C12  .6665(4)  .6108(3)  .3874(3)  .0306(5) Uani d . 1 . . C
  C13  .6746(4)  .4316(3)  .4141(3)  .0316(6) Uani d . 1 . . C
  C14  .5598(5)  .8030(3)  .5151(4)  .0390(6) Uani d . 1 . . C
  P1  .78922(11)  .30280(8)  .96424(8)  .0320(2) Uani d . 1 . . P
  O1 1.1158(4)  -.0601(2) 1.2518(3)  .0502(6) Uani d . 1 . . O
  O2  .9867(3)  .1202(2) 1.3543(2)  .0395(5) Uani d . 1 . . O
  O3  .6973(4)  .1392(3)  .9854(3)  .0498(6) Uani d . 1 . . O
  O4  .6226(3)  .3665(3) 1.0706(2)  .0451(5) Uani d . 1 . . O
  O5  .8309(3)  .4285(2)  .7834(2)  .0387(5) Uani d . 1 . . O
  C1 1.0559(4)  .0885(3) 1.2283(3)  .0290(5) Uani d . 1 . . C
  C2 1.0610(4)  .2351(3) 1.0582(3)  .0362(6) Uani d . 1 . . C
  H1  .6469  .5566  .6276  .033 Uiso calc R 1 . . H
  H12A  .8208  .6452  .3615  .037 Uiso calc R 1 . . H
  H12B  .5789  .6863  .2915  .037 Uiso calc R 1 . . H
  H13A  .7393  .4262  .3113  .038 Uiso calc R 1 . . H
  H13B  .7724  .3571  .5039  .038 Uiso calc R 1 . . H
  H14A  .7145  .8324  .4943  .059 Uiso calc R 1 . . H
  H14B  .4895  .8098  .6149  .059 Uiso calc R 1 . . H
  H14C  .4750  .8804  .4200  .059 Uiso calc R 1 . . H
  H2 1.0314  .0404 1.4418  .059 Uiso calc PR  .50 . . H
  H3  .7685  .1105  .9167  .075 Uiso calc R 1 . . H
  H4  .5507  .4550 1.0083  .068 Uiso calc PR  .50 . . H
  H2A 1.1735  .2066  .9840  .043 Uiso calc R 1 . . H
  H2B 1.1112  .3296 1.0648  .043 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
  N1  .0289(10)  .0274(11)  .0255(11)  .0009(8)  -.0057(8)  -.0119(9)
  C12  .0299(12)  .0338(13)  .0256(13)  -.0024(9)  -.0007(10)  -.0123(11)
  C13  .0276(12)  .0366(14)  .0324(14)  -.0003(10)  .0000(10)  -.0188(12)
  C14  .0458(15)  .0306(14)  .0445(17)  -.0016(11)  -.0062(12)  -.0203(13)
  P1  .0334(4)  .0353(4)  .0255(4)  .0042(3)  -.0059(3)  -.0138(3)
  O1  .0761(14)  .0373(11)  .0358(12)  .0146(10)  -.0150(10)  -.0185(10)
  O2  .0507(11)  .0394(11)  .0291(11)  .0081(8)  -.0089(8)  -.0184(9)
  O3  .0570(13)  .0497(13)  .0494(14)  -.0117(10)  -.0077(10)  -.0255(11)
  O4  .0456(11)  .0523(13)  .0313(11)  .0176(9)  -.0035(8)  -.0204(10)
  O5  .0393(10)  .0405(11)  .0256(10)  .0086(8)  -.0075(8)  -.0088(9)
  C1  .0236(11)  .0321(13)  .0372(15)  .0059(9)  -.0100(10)  -.0212(12)
  C2  .0350(13)  .0372(15)  .0307(15)  .0015(10)  -.0027(11)  -.0126(12)
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
  N1 C12 . 1.490(3) y
  N1 C13 2_666 1.492(3) y
  N1 C14 . 1.492(3) y
  N1 H1 .  .91 no
  C12 C13 . 1.506(3) y
  C12 H12A .  .97 no
  C12 H12B .  .97 no
  C13 H13A .  .97 no
  C13 H13B .  .97 no
  C14 H14A .  .96 no
  C14 H14B .  .96 no
  C14 H14C .  .96 no
  O1 C1 . 1.252(3) y
  O2 C1 . 1.293(3) y
  C1 C2 . 1.473(3) y
  C2 P1 . 1.811(2) y
  P1 O3 . 1.562(2) y
  P1 O4 . 1.5168(18) y
  P1 O5 . 1.4874(19) y
  O2 H2 .  .82 no
  O3 H3 .  .82 no
  O4 H4 .  .82 no
  C2 H2A .  .97 no
  C2 H2B .  .97 no
_cod_database_code 2012162