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#$Date: 2018-02-09 13:26:18 +0200 (Fri, 09 Feb 2018) $
#$Revision: 206335 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/05/2000517.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000517
loop_
_publ_author_name
'Herceg, M.'
'Matković-Čalogović, D.'
_publ_section_title
;
 Tetrabromo(1,4,7,10,13,16-hexathiacyclooctadecane)dimercury(II)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1779
_journal_page_last               1782
_journal_paper_doi               10.1107/S0108270192002671
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C12 H24 Br4 Hg2 S6'
_chemical_formula_weight         1081.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.420(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.756(3)
_cell_length_b                   12.683(2)
_cell_length_c                   8.448(2)
_cell_volume                     1238.8(5)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    19.26
_exptl_crystal_density_diffrn    2.899
_exptl_crystal_F_000             984
_cod_data_source_file            ab0268.cif
_cod_data_source_block           ab0268a
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2018-02-09
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2000517
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 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_attached_hydrogens
Hg .33640(10) .51440(10) .34470(10) .0436(3) 0
Br1 .1747(2) .4902(2) .5042(3) .0432(8) 0
Br2 .5109(2) .6229(2) .3368(3) .0352(6) 0
S1 .4263(4) .6769(4) -.2496(6) .038(2) 0
C2 .3603(15) .5999(16) -.114(2) .031(7) 2
C3 .2500(17) .6524(16) -.080(2) .039(8) 2
S4 .1790(4) .5813(4) .0630(6) .028(2) 0
C5 .1417(17) .4561(14) -.041(2) .032(7) 2
C6 .1388(16) .3665(16) .078(3) .038(7) 2
S7 .2828(4) .3291(4) .1982(6) .031(2) 0
C8 .3624(16) .2962(18) .038(3) .041(7) 2
C9 .4777(16) .2411(15) .112(3) .040(8) 2
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
Br1 Hg Br2 141.55(9)
Br1 Hg S4 92.50(10)
Br1 Hg S7 90.20(10)
Br2 Hg S4 103.10(10)
Br2 Hg S7 126.90(10)
S1 C2 C3 111.3(13)
C2 C3 S4 114.4(13)
C3 S4 C5 102.1(9)
S4 C5 C6 111.3(13)
C5 C6 S7 114.9(14)
C6 S7 C8 101.0(10)
S7 C8 C9 109.3(17)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Hg Br1 2.540(3)
Hg Br2 2.481(3)
Hg S4 2.866(5)
Hg S7 2.678(5)
S1 C2 1.53(3)
C2 C3 1.83(2)
C3 S4 1.83(2)
S4 C5 1.52(3)
C5 C6 1.87(2)
C6 S7 1.83(2)
S7 C8 1.55(3)
C8 C9 1.80(2)
