#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004798.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_2004798
_journal_name_full  'Acta Crystallographica'
_journal_year      1996
_journal_volume    'C52'
_journal_page_first     812
_journal_page_last     817
_publ_section_title
;
Trimethyloxosulfonium Salts. IX. Study of some Mixed Compounds,
(CH~3~)~3~SOCdCl~3-x~Br~x~
;
_chemical_formula_sum     'C3 H9 Br1.787 Cd Cl1.213 O S'
_chemical_formula_weight     391.1
_symmetry_cell_setting    'orthorhombic'
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'1/2+x,y,1/2-z'
'x,1/2-y,z'
'1/2-x,1/2+y,1/2+z'
'-x,-y,-z'
'1/2-x,-y,1/2+z'
'-x,1/2+y,-z'
'1/2+x,1/2-y,1/2-z'
_symmetry_space_group_name_H-M     'P n m a'
_cell_length_a     6.8250(10)
_cell_length_b     10.415(2)
_cell_length_c     13.630(2)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     90
_cell_volume     968.8
_cell_formula_units_Z     4
_exptl_crystal_density_diffrn     2.681
_cell_measurement_temperature     293
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
Cd  .40236(4)  .25  .25037(2) 2.174(5)
S  .22320(10)
             .25  .64099(6) 2.19(2)
O  .1835(4)  .25  .7449(2) 3.15(6)
C(1)  .0094(7)  .25  .5711(4) 2.96(9)
C(2)  .3545(5)  .1145(3)  .6027(2) 3.00(6)
Cl,Br(1)  .65103(9)  .25  .40139(4) 2.510(10)
Cl,Br(2)  .65248(5)  .42697(3)  .16493(2) 2.397(7)
H(11)  .051(8)  .25  .498(4) 2.6(9)
H(12)  -.048(5)  .184(3)  .585(3) 2.3(9)
H(21)  .458(5)  .112(3)  .636(3) 2.4(9)
H(22)  .272(5)  .044(3)  .618(2) 1.7(8)
H(23)  .365(5)  .115(3)  .537(3) 2.1(8)