#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008212.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_2008212
loop_
_publ_author_name
'De-Liang Long'
'Huai-Ming Hu'
'Jiu-Tong Chen'
'Jin-Shun Huang'
_publ_section_title
;
[Ni{(CH~3~)~2~SO}~6~]I~4~, a redetermination and reinterpretation
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              339
_journal_page_last               341
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Ni (C2 H6 O S)6] I4'
_chemical_formula_moiety         'C12 H36 Ni1 O6 S6 2+, I4 2-'
_chemical_formula_sum            'C12 H36 I4 Ni O6 S6'
_chemical_formula_weight         1035.08
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   11.8241(5)
_cell_length_b                   11.8241(5)
_cell_length_c                   19.8441(11)
_cell_measurement_temperature    293(2)
_cell_volume                     2402.7(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.146
_refine_ls_R_factor_obs          0.019
_refine_ls_wR_factor_obs         0.039
_[local]_cod_cif_authors_sg_H-M  'R -3'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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               2008212
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Ni 0.0256(3) 0.0256(3) 0.0371(5) 0.01282(13) 0.000 0.000
I1 0.03985(14) 0.03985(14) 0.0779(3) 0.01993(7) 0.000 0.000
I2 0.0509(2) 0.0509(2) 0.0486(2) 0.02543(8) 0.000 0.000
S 0.0331(4) 0.0341(4) 0.0488(4) 0.0186(3) 0.0063(3) 0.0076(3)
O 0.0353(10) 0.0311(10) 0.0463(11) 0.0169(8) 0.0001(8) 0.0033(8)
C1 0.054(2) 0.037(2) 0.057(2) 0.022(2) 0.003(2) 0.000(2)
C2 0.071(3) 0.058(2) 0.046(2) 0.041(2) 0.007(2) 0.012(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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Ni 0.3333 0.6667 -0.3333 0.0294(2) Uani d S 1 . Ni
I1 0 0 -0.42824(2) 0.05254(13) Uani d S 1 . I
I2 0 0 -0.25984(2) 0.05009(12) Uani d S 1 . I
S 0.29182(7) 0.41669(7) -0.25930(4) 0.0378(2) Uani d . 1 . S
O 0.3912(2) 0.5581(2) -0.27545(9) 0.0374(4) Uani d . 1 . O
C1 0.3264(4) 0.3198(3) -0.3153(2) 0.0496(8) Uani d . 1 . C
H11 0.305(3) 0.335(3) -0.357(2) 0.061(11) Uiso d . 1 . H
H12 0.405(4) 0.344(4) -0.3083(18) 0.063(12) Uiso d . 1 . H
H13 0.275(4) 0.236(4) -0.2999(18) 0.063(11) Uiso d . 1 . H
C2 0.3498(4) 0.3834(4) -0.1833(2) 0.0549(9) Uani d . 1 . C
H21 0.289(4) 0.294(4) -0.1732(19) 0.070(11) Uiso d . 1 . H
H22 0.437(4) 0.399(4) -0.1899(19) 0.071(12) Uiso d . 1 . H
H23 0.343(4) 0.435(4) -0.154(2) 0.071(13) Uiso d . 1 . H
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
Ni O 3_565 2.077(2) no
Ni O 2_665 2.077(2) no
Ni O 13_564 2.077(2) no
Ni O 14_454 2.077(2) no
Ni O 15_554 2.077(2) no
Ni O . 2.077(2) yes
I1 I1 10_554 2.8480(10) yes
I1 I2 . 3.3420(10) yes
S O . 1.521(2) yes
S C1 . 1.784(4) yes
S C2 . 1.780(4) yes