#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200498.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_2200498
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o610
_journal_page_last  o611
_publ_section_title
;
Redetermination of piperazine dihydrochloride monohydrate
;
loop_
_publ_author_name
  'Dehghanpour, Saeed'
  'Mahmoudkhani, Amir H.'
  'Langer, Vratislav'
_chemical_formula_moiety  'C4 H12 N2 2+, 2Cl 1-, H2 O'
_chemical_formula_sum  'C4 H14 Cl2 N2 O'
_chemical_formula_iupac  'C4 H12 N2 2+, 2Cl 1-, H2 O'
_chemical_formula_weight  177.07
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  10.2233(3)
_cell_length_b  6.3323(3)
_cell_length_c  13.5389(6)
_cell_angle_alpha  90.00
_cell_angle_beta  107.587(2)
_cell_angle_gamma  90.00
_cell_volume  835.50(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  297(2)
_exptl_crystal_density_diffrn  1.408
_diffrn_ambient_temperature  297(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
  Cl1  .79885(6)  .09493(10)  .66349(4)  .0422(2) Uani d . 1 . . Cl
  N1  .55069(18)  .4113(3)  .60246(13)  .0316(4) Uani d . 1 . . N
  H1A  .4929  .4679  .6338  .040(7) Uiso calc R 1 . . H
  H1B  .6105  .3283  .6486  .055(8) Uiso calc R 1 . . H
  C1  .4714(2)  .2815(3)  .51244(16)  .0348(5) Uani d . 1 . . C
  H1C  .4202  .1738  .5360  .048(7) Uiso calc R 1 . . H
  H1D  .5344  .2112  .4821  .049(8) Uiso calc R 1 . . H
  O1  .5000  .0430(6)  .7500  .0731(9) Uani d SD 1 . . O
  C2  .6266(2)  .5831(3)  .56860(17)  .0346(5) Uani d . 1 . . C
  H2A  .6947  .5223  .5402  .029(6) Uiso calc R 1 . . H
  H2B  .6741  .6695  .6277  .048(7) Uiso calc R 1 . . H
  H1  .434(4)  -.035(7)  .757(5)  .150 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
  Cl1  .0371(3)  .0526(4)  .0370(3)  .0167(2)  .0113(2)  .0009(2)
  N1  .0271(8)  .0362(9)  .0316(8)  .0039(7)  .0090(6)  .0020(7)
  C1  .0365(11)  .0269(10)  .0425(11)  -.0020(8)  .0143(9)  -.0024(8)
  O1  .055(2)  .0586(19)  .112(3)  .000  .035(2)  .000
  C2  .0259(10)  .0397(11)  .0372(10)  -.0046(8)  .0078(8)  -.0061(9)
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 C2 . 1.487(3) yes
  N1 C1 . 1.491(3) yes
  N1 H1A .  .9000 ?
  N1 H1B .  .9000 ?
  C1 C2 5_666 1.510(3) yes
  C1 H1C .  .9700 ?
  C1 H1D .  .9700 ?
  O1 H1 .  .86(2) ?
  C2 C1 5_666 1.510(3) ?
  C2 H2A .  .9700 ?
  C2 H2B .  .9700 ?