#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006592.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_2006592
_journal_name_full  'Acta Crystallographica'
_journal_year  1997
_journal_volume  C53
_journal_page_first  1407
_journal_page_last  1409
_publ_section_title
;
Bis(piperidinium) Tetrachloromercurate
;
loop_
_publ_author_name
  'Spengler, Roland'
  'Zouari, Fatma'
  'Ben Salah, Abdelhamid'
  'Burzlaff, Hans'
_chemical_formula_sum  'C10 H24 Cl4 Hg N2'
_chemical_formula_structural  '(C5 N H12)2 HgCl4'
_chemical_formula_iupac  '(C5 N H12)2 [Hg Cl4]'
_chemical_formula_weight  514.72
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
  '  X  ,  Y  ,  Z  '
  ' 1/2-X  , 1/2+Y  , 1/2-Z  '
  '  -X  ,  -Y  ,  -Z  '
  ' 1/2+X  , 1/2-Y  , 1/2+Z  '
_cell_length_a  14.954(2)
_cell_length_b  12.1570(10)
_cell_length_c  9.7010(10)
_cell_angle_alpha  90
_cell_angle_beta  100.760(10)
_cell_angle_gamma  90
_cell_volume  1732.6(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.973
_diffrn_ambient_temperature  293
_refine_ls_wR_Factor_all  .042
_refine_ls_wR_Factor_ref  .040
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_occupancy
  Hg .08686(2) .31059(3) .19809(4) .04820(10)
  Uani 1.00000
  Cl1 .1095(2) .2468(2) -.0396(2) .0554(9) Uani 1.00000
  Cl2 -.0738(2) .2574(2) .1958(3) .0630(10)
  Uani 1.00000
  Cl3 .1885(2) .2316(2) .3985(3) .0700(10)
  Uani 1.00000
  Cl4 .1034(2) .5112(2) .1679(2) .0610(10)
  Uani 1.00000
  N1 .1305(4) .4868(6) -.1756(7) .047(3) Uani 1.00000
  N2 .3854(5) .2912(6) .3248(8) .053(3) Uani 1.00000
  C1 .1029(6) .4434(9) -.3217(9) .060(4) Uani 1.00000
  C2 .1450(8) .5083(9) -.4210(10)
  .075(5) Uani 1.00000
  C3 .2456(9) .5090(10)
  -.3800(10)
  .086(6) Uani 1.00000
  C4 .2740(6) .5540(10)
  -.2310(10)
  .085(5) Uani 1.00000
  C5 .2304(6) .4885(9) -.1300(10)
  .068(4) Uani 1.00000
  C6 .3746(8) .2776(8) .1710(10)
  .066(4) Uani 1.00000
  C7 .4453(7) .3433(9) .1160(10)
  .066(4) Uani 1.00000
  C8 .4420(7) .4627(9) .1540(10)
  .064(4) Uani 1.00000
  C9 .4505(7) .4780(8) .3130(10)
  .061(4) Uani 1.00000
  C10 .3797(7) .4090(8) .3660(10)
  .061(4) Uani 1.00000
  H1 .10533 .44104 -.11191 .050(6) Uovl 1.00000
  H2 .10832 .56057 -.17137 .050(6) Uovl 1.00000
  H3 .33820 .25137 .35798 .050(6) Uovl 1.00000
  H4 .44367 .26327 .36930 .050(6) Uovl 1.00000
  H5 .03786 .44741 -.34817 .050(6) Uovl 1.00000
  H6 .12200 .36816 -.32348 .050(6) Uovl 1.00000
  H7 .12239 .58223 -.42247 .050(6) Uovl 1.00000
  H8 .12797 .47640 -.51270 .050(6) Uovl 1.00000
  H9 .27044 .55515 -.44383 .050(6) Uovl 1.00000
  H10 .26803 .43561 -.38419 .050(6) Uovl 1.00000
  H11 .25555 .62912 -.22950 .050(6) Uovl 1.00000
  H12 .33897 .54879 -.20436 .050(6) Uovl 1.00000
  H13 .24565 .52145 -.03913 .050(6) Uovl 1.00000
  H14 .25333 .41461 -.12655 .050(6) Uovl 1.00000
  H15 .38110 .20121 .14969 .050(6) Uovl 1.00000
  H16 .31509 .30243 .12719 .050(6) Uovl 1.00000
  H17 .50411 .31385 .15570 .050(6) Uovl 1.00000
  H18 .43483 .33594 .01609 .050(6) Uovl 1.00000
  H19 .49117 .50000 .12330 .050(6) Uovl 1.00000
  H20 .38510 .49272 .10720 .050(6) Uovl 1.00000
  H21 .51021 .45560 .35895 .050(6) Uovl 1.00000
  H22 .44154 .55410 .33266 .050(6) Uovl 1.00000
  H23 .38973 .41447 .46646 .050(6) Uovl 1.00000
  H24 .32045 .43730 .32708 .050(6) Uovl 1.00000
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
  Hg .0504(2) .0471(2) .0471(2) -.0009(2) -.00830(10)
  -.0001(2)
  Cl1 .0650(10)
  .052(2) .0490(10)
  -.0030(10)
  .0000(10)
  -.0064(9)
  Cl2 .0480(10)
  .057(2) .083(2) -.0020(10)
  .0070(10)
  -.0030(10)
  Cl3 .060(2) .073(2) .0760(10)
  -.0060(10)
  -.0240(10)
  .0270(10)
  Cl4 .086(2) .045(2) .0520(10)
  -.0050(10)
  .0000(10)
  -.0022(9)
  N1 .042(4) .064(5) .037(3) -.001(4) .003(3) .008(3)
  N2 .060(5) .051(5) .049(4) -.007(4) -.007(3) .010(3)
  C1 .057(6) .073(8) .049(5) -.007(5) -.013(4) .004(4)
  C2 .112(9) .073(8) .039(4) .005(8) -.009(5) -.001(4)
  C3 .110(10)
  .077(8) .071(7) -.018(8) .047(7) -.001(6)
  C4 .040(6) .100(10)
  .116(9) -.012(6) .020(6) -.017(7)
  C5 .045(5) .089(8) .069(5) -.004(6) -.024(4) -.016(5)
  C6 .091(8) .044(6) .063(5) .003(6) -.029(5) -.002(4)
  C7 .084(8) .079(8) .035(4) .005(6) .002(4) -.005(4)
  C8 .068(6) .066(7) .059(5) -.002(6) -.002(4) .014(5)
  C9 .067(6) .053(7) .063(5) -.015(5) -.012(4) .008(4)
  C10 .073(6) .056(7) .054(5) .010(5) .004(4) -.004(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Hg Cl1 . . 2.515(2) yes
  Hg Cl2 . . 2.485(2) yes
  Hg Cl3 . . 2.431(3) yes
  Hg Cl4 . . 2.475(3) yes
  N1 H1 . . .96 no
  N1 H2 . . .96 no
  N1 C1 . . 1.500(10)
  no
  N2 H3 . . .96 no
  N2 H4 . . .96 no
  N2 C6 . . 1.480(10)
  no
  C1 H5 . . .96 no
  C1 H6 . . .96 no
  C1 C2 . . 1.47(2) no
  C2 H7 . . .96 no
  C2 H8 . . .96 no
  C2 C3 . . 1.48(2) no
  C3 H9 . . .96 no
  C3 H10 . . .96 no
  C3 C4 . . 1.52(2) no
  C4 H11 . . .96 no
  C4 H12 . . .96 no
  C4 C5 . . 1.50(2) no
  C5 H13 . . .96 no
  C5 H14 . . .96 no
  C5 N1 . . 1.480(10)
  no
  C6 H15 . . .96 no
  C6 H16 . . .96 no
  C6 C7 . . 1.50(2) no
  C7 H17 . . .96 no
  C7 H18 . . .96 no
  C7 C8 . . 1.50(2) no
  C8 H19 . . .96 no
  C8 H20 . . .96 no
  C8 C9 . . 1.530(10)
  no
  C9 H21 . . .96 no
  C9 H22 . . .96 no
  C9 C10 . . 1.510(10)
  no
  C10 H23 . . .96 no
  C10 H24 . . .96 no
  C10 N2 . . 1.490(10)
  no