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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/30/1533068.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_1533068
loop_
_publ_author_name
'Rosdahl, J.'
'Persson, I.'
'Kloo, L.'
'Stahl, K.'
_publ_section_title
;
 On the solvation of the mercury(I) ion. A structural, vibration
 spectroscopic and quantum mechanical study
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              2624
_journal_page_last               2634
_journal_volume                  357
_journal_year                    2004
_chemical_formula_sum            'C F3 Hg O3 S'
_chemical_name_systematic        'Hg ((C F3) S O3)'
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                97.096
_cell_angle_beta                 93.521
_cell_angle_gamma                96.476
_cell_formula_units_Z            2
_cell_length_a                   5.2294
_cell_length_b                   10.514
_cell_length_c                   5.1712
_cell_volume                     279.525
_citation_journal_id_ASTM        ICHAA3
_cod_data_source_file            Rosdahl_ICHAA3_2004_1259.cif
_cod_data_source_block           C1F3Hg1O3S1
_cod_original_cell_volume        279.5247
_cod_original_formula_sum        'C1 F3 Hg1 O3 S1'
_cod_database_code               1533068
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O2 O-2 0.4562 0.3503 0.1082 1 0.0
O1 O-2 0.6669 0.2986 0.515 1 0.0
C1 C+4 0.1716 0.1608 0.3055 1 0.0
F1 F-1 0.1519 0.1592 0.5559 1 0.0
F3 F-1 0.306 0.0823 0.225 1 0.0
O3 O-2 0.2583 0.3896 0.5169 1 0.0
S1 S+4 0.4255 0.3095 0.3706 1 0.0
F2 F-1 -0.0337 0.1664 0.1882 1 0.0
Hg1 Hg+1 0.8618 0.425 0.8293 1 0.0
