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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/1/52/96/1529628.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_1529628
loop_
_publ_author_name
'Beno, M.A.'
'Sundell, R.'
'Williams, J.M.'
_publ_section_title
;
 The hydrogendifluoride anion in an asymmetric crystalline environment:
 The crystal and molecular structure of trithioureatellurium(II)
 di(hydrogendifluoride)
;
_journal_name_full
'Documenta Chemica Yugoslavica. Croatica Chemica Acta'
_journal_page_first              695
_journal_page_last               700
_journal_volume                  57
_journal_year                    1984
_chemical_formula_sum            'C3 H14 F4 N6 S3 Te'
_chemical_name_systematic        'Te (C S (N H2)2 )3 (F H F)2'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.69
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.846
_cell_length_b                   20.46
_cell_length_c                   11.433
_cell_volume                     1362.913
_citation_journal_id_ASTM        CCACAA
_cod_data_source_file            Beno_CCACAA_1984_1100.cif
_cod_data_source_block           C3H14F4N6S3Te1
_cod_original_formula_sum        'C3 H14 F4 N6 S3 Te1'
_cod_database_code               1529628
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-z
x,-y-1/2,z-1/2
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
Te1 Te+2 -0.12559 0.09506 0.05032 1 0.0
H5 H+1 -0.6269 0.1896 -0.0439 1 0.0
H4 H+1 0.1824 0.1584 0.2392 1 0.0
S3 S-2 0.06962 0.04151 -0.14802 1 0.0
H13 H+1 0.2318 0.2551 -0.3821 1 0.0
N1 N-3 -0.08517 0.13273 0.44996 1 0.0
N2 N-3 0.16508 0.15239 0.31017 1 0.0
H10 H+1 -0.4803 0.0194 -0.2723 1 0.0
C2 C+4 -0.38146 0.1891 -0.15654 1 0.0
F2 F-1 0.27923 0.28124 -0.39669 1 0.0
H8 H+1 -0.1951 0.186 -0.2857 1 0.0
H7 H+1 -0.4407 0.1783 -0.3225 1 0.0
S2 S-2 -0.14867 0.20254 -0.05048 1 0.0
C3 C+4 -0.15848 0.02376 -0.25023 1 0.0
F1 F-1 0.1159 0.1868 -0.3353 1 0.0
N6 N-3 -0.116 0.01792 -0.36162 1 0.0
H1 H+1 0.0265 0.145 0.5062 1 0.0
N5 N-3 -0.36945 0.01623 -0.21932 1 0.0
F4 F-1 0.3338 0.02877 -0.4239 1 0.0
H9 H+1 -0.3744 0.0217 -0.1365 1 0.0
N3 N-3 -0.59114 0.18777 -0.12523 1 0.0
H6 H+1 -0.7071 0.1834 -0.1853 1 0.0
H11 H+1 0.0259 0.0216 -0.3846 1 0.0
S1 S-2 -0.28201 0.13645 0.23621 1 0.0
H3 H+1 0.2742 0.1493 0.3559 1 0.0
H12 H+1 -0.2059 0.005 -0.4168 1 0.0
F3 F-1 0.4634 0.12687 -0.48742 1 0.0
N4 N-3 -0.33411 0.18172 -0.26647 1 0.0
C1 C+4 -0.04304 0.14068 0.33913 1 0.0
H2 H+1 -0.216 0.1273 0.4685 1 0.0
H14 H+1 0.433 0.0908 -0.4603 1 0.0
