#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$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
loop_
_publ_author_name
'Spengler, Roland'
'Zouari, Fatma'
'Ben Salah, Abdelhamid'
'Burzlaff, Hans'
_publ_section_title
;
Bis(piperidinium) Tetrachloromercurate
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1407
_journal_page_last               1409
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '(C5 N H12)2 [Hg Cl4]'
_chemical_formula_structural     '(C5 N H12)2 HgCl4'
_chemical_formula_sum            'C10 H24 Cl4 Hg N2'
_chemical_formula_weight         514.72
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.760(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.954(2)
_cell_length_b                   12.1570(10)
_cell_length_c                   9.7010(10)
_cell_measurement_temperature    293
_cell_volume                     1732.6(3)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.973
_refine_ls_wR_factor_all         .042
_refine_ls_wR_factor_ref         .040
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2006592
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  '
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