#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004797.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_2004797
loop_
_publ_author_name
'De Brauer, C.'
'Kolinsky, C.'
'Jannin, M.'
'Puget, R.'
_publ_section_title
;
 Trimethyloxosulfonium Salts. IX. Study of some Mixed Compounds,
 (CH~3~)~3~SOCdCl~3{-~<i>x</i>}Br~<i>x~</i>
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              812
_journal_page_last               817
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C3 H9 Br2.116 Cd Cl0.884 O S'
_chemical_formula_weight         405.79
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8470(10)
_cell_length_b                   10.429(2)
_cell_length_c                   13.655(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      15
_cell_measurement_theta_min      5
_cell_volume                     975.1(3)
_computing_cell_refinement       MolEN
_computing_data_collection       'MolEN. (Fair, 1990)'
_computing_data_reduction        MolEN
_computing_molecular_graphics    'ORTEPII, (Johnson, 1976)'
_computing_publication_material  'WORD 5.1 Times 12'
_computing_structure_refinement
'PROMETHEUS, (Zucker, Perenthaler, Kups, Backman & Schulz)'
_computing_structure_solution    MolEN
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            8949
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        -3.1
_diffrn_standards_interval_time  120
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    11.795
_exptl_absorpt_correction_T_max  0.9995
_exptl_absorpt_correction_T_min  0.9409
_exptl_absorpt_correction_type   'empirical, \y scans (MolEN; Fair, 1990)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.764
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.196
_refine_ls_extinction_coef       7.144E-6
_refine_ls_extinction_method     'Stout & Jensen (1968)'
_refine_ls_goodness_of_fit_obs   1.05
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     71
_refine_ls_number_reflns         1087
_refine_ls_R_factor_obs          0.0113
_refine_ls_shift/esd_max         0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      '                    w = 1/[\s^2^(F)]'
_refine_ls_wR_factor_obs         0.0133
_reflns_number_observed          1087
_reflns_number_total             2057
_reflns_observed_criterion       I>3.0\s(I)
_[local]_cod_data_source_file    pa1189.cif
_[local]_cod_data_source_block   1
_cod_original_cell_volume        975.1
_cod_database_code               2004797
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
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cd 0.40357(2) 0.25 0.250340(10)
S 0.22360(10) 0.25 0.64161(4)
O 0.1850(3) 0.25 0.74510(10)
C(1) 0.0108(4) 0.25 0.5715(2)
C(2) 0.3545(3) 0.1152(2) 0.60370(10)
Cl,Br(1) 0.65227(5) 0.25 0.40212(2)
Cl,Br(2) 0.65354(3) 0.42701(2) 0.164860(10)
H(11) 0.045(4) 0.25 0.500(2)
H(12) -0.052(3) 0.177(2) 0.5890(10)
H(21) 0.475(3) 0.115(2) 0.6310(10)
H(22) 0.272(3) 0.042(2) 0.6210(10)
H(23) 0.375(3) 0.122(2) 0.5350(10)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
X(1) Cd X(1) . 2_455 180.00000 yes
X(1) Cd X(2) . . 86.180(10) yes
X(1) Cd X(2) . 2_455 93.980(10) yes
X(1) Cd X(2) 2_455 . 93.940(10) yes
X(1) Cd X(2) 2_455 2_455 85.900(10) yes
X(2) Cd X(2) . 2_455 96.530(10) yes
X(2) Cd X(2) . 3 83.410(10) yes
X(2) Cd X(2) 2_455 3 180.00000 yes
X(2) Cd X(2) 2_455 8_455 83.530(10) yes
O S C(1) . . 112.70(10) yes
O S C(2) . . 112.70(7) yes
C(1) S C(2) . . 105.44(8) yes
C(2) S C(2) . 3 107.27(8) yes
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
Cd X(1) . 2.6824(3) yes
Cd X(1) 2_455 2.7009(3) yes
Cd X(2) . 2.7748(2) yes
Cd X(2) 2_455 2.7712(2) yes
S O . 1.4370(10) yes
S C(1) . 1.743(3) yes
S C(2) . 1.7460(10) yes