#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2010587.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_2010587
loop_
_publ_author_name
'Clark, Alex M.'
'Oliver, Allen G.'
'Rickard, Clifton E. F.'
'Wright, L. James'
'Roper, Warren R.'
_publ_section_title
;
 Bis(N,N'-dimethylimidazol-2-ylidene)mercury chlorotriiodomercury
dimethyl sulfoxide solvate
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              26
_journal_page_last               27
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Hg (C5 H8 N2)2][Hg Cl I3] . C2 H6 O S'
_chemical_formula_moiety         'C10 H16 Hg N4 2+ , Hg Cl I3 2- , C2 H6 O S'
_chemical_formula_sum            'C12 H22 Cl Hg2 I3 N4 O S'
_chemical_formula_weight         1087.73
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.61190(10)
_cell_length_b                   13.49540(10)
_cell_length_c                   18.514(3)
_cell_measurement_temperature    203(2)
_cell_volume                     2401.57(5)
_diffrn_ambient_temperature      203(2)
_exptl_crystal_density_diffrn    3.008
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (11 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2010587
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
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
Hg1 .5000 .0000 .5000 .03826(15) Uani d S 1 . . Hg
N1 .3081(7) -.0459(5) .6294(4) .0362(15) Uani d . 1 . . N
N2 .4717(7) .0541(5) .6607(3) .0332(15) Uani d . 1 . . N
C1 .4214(8) .0030(6) .6044(4) .0322(17) Uani d . 1 . . C
C2 .2884(11) -.0244(7) .7009(5) .048(2) Uani d . 1 . . C
H2A .2172 -.0487 .7308 .058 Uiso calc R 1 . . H
C3 .3919(11) .0390(7) .7203(5) .048(2) Uani d . 1 . . C
H3A .4056 .0671 .7662 .057 Uiso calc R 1 . . H
C4 .2185(10) -.1117(8) .5866(6) .053(2) Uani d . 1 . . C
H4A .2752 -.1500 .5534 .079 Uiso calc R 1 . . H
H4B .1522 -.0724 .5594 .079 Uiso calc R 1 . . H
H4C .1688 -.1563 .6186 .079 Uiso calc R 1 . . H
C5 .5940(10) .1170(7) .6592(5) .046(2) Uani d . 1 . . C
H5A .5841 .1660 .6212 .069 Uiso calc R 1 . . H
H5B .6758 .0768 .6500 .069 Uiso calc R 1 . . H
H5C .6039 .1502 .7054 .069 Uiso calc R 1 . . H
Hg2 .32417(5) .2500 .38947(2) .03989(15) Uani d S 1 . . Hg
I1 .17973(6) .08099(5) .42725(4) .05136(19) Uani d . 1 . . I
I2 .47837(9) .2500 .26846(4) .0458(2) Uani d S 1 . . I
Cl1 .5064(3) .2500 .49906(14) .0359(6) Uani d S 1 . . Cl
S1 .5307(6) .2056(3) .8693(3) .0471(11) Uani d P .50 . . S
O1 .4624(12) .2500 .8022(5) .068(3) Uani d S 1 . . O
C6 .6926(17) .2500 .8765(11) .087(6) Uani d S 1 . . C
H6A .7463 .2304 .8345 .130 Uiso calc PR .50 . . H
H6B .7358 .2236 .9198 .130 Uiso calc PR .50 . . H
H6C .6895 .3217 .8795 .130 Uiso calc PR .50 . . H
C7 .437(2) .2500 .9406(8) .077(5) Uani d S 1 . . C
H7A .3432 .2243 .9384 .116 Uiso calc PR .50 . . H
H7B .4349 .3218 .9386 .116 Uiso calc PR .50 . . H
H7C .4807 .2292 .9854 .116 Uiso calc PR .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
Hg1 .0309(2) .0678(3) .0161(2) -.0077(2) .00256(16) -.00307(19)
N1 .040(4) .044(4) .025(3) .003(3) .011(3) -.002(3)
N2 .041(4) .041(4) .017(3) .003(3) .000(3) .000(3)
C1 .033(4) .041(4) .023(4) .001(3) .010(3) .003(3)
C2 .059(6) .057(6) .030(5) .004(5) .021(4) -.003(4)
C3 .066(6) .055(5) .023(4) .004(5) .009(4) -.002(4)
C4 .041(5) .065(6) .052(6) -.014(5) .015(5) -.011(5)
C5 .050(5) .055(5) .033(5) -.006(4) -.008(4) -.002(4)
Hg2 .0362(3) .0552(3) .0282(3) .000 -.00212(19) .000
I1 .0395(3) .0598(4) .0548(4) -.0027(3) -.0027(3) .0009(3)
I2 .0429(5) .0682(6) .0262(4) .000 .0004(3) .000
Cl1 .0319(13) .0536(17) .0222(14) .000 -.0046(10) .000
S1 .066(3) .041(2) .035(2) -.002(2) .001(2) -.0045(19)
O1 .070(7) .110(9) .025(5) .000 -.009(5) .000
C6 .049(10) .15(2) .065(12) .000 .009(8) .000
C7 .077(12) .124(16) .031(8) .000 -.004(8) .000
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
Hg1 C1 . 2.076(7) y
Hg1 C1 5_656 2.076(7) ?
N1 C1 . 1.355(10) y
N1 C2 . 1.367(11) y
N1 C4 . 1.470(12) y
N2 C1 . 1.340(10) y
N2 C3 . 1.359(11) y
N2 C5 . 1.449(11) y
C2 C3 . 1.360(15) y
Hg2 Cl1 . 2.680(3) y
Hg2 I2 . 2.6863(9) y
Hg2 I1 7_565 2.7602(7) ?
Hg2 I1 . 2.7602(7) y
S1 O1 . 1.528(11) ?
S1 C6 . 1.672(16) ?
S1 C7 . 1.705(16) ?