#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004799.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_2004799
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 Br1.183 Cd Cl1.817 O S'
_chemical_formula_weight         364.5
_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                   6.7820(10)
_cell_length_b                   10.335(2)
_cell_length_c                   13.572(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      15
_cell_measurement_theta_min      5
_cell_volume                     951.3(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  0.018
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            8657
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        -11.7
_diffrn_standards_interval_time  120
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    8.176
_exptl_absorpt_correction_T_max  0.9997
_exptl_absorpt_correction_T_min  0.9206
_exptl_absorpt_correction_type   'empirical, \y scans (MolEN; Fair, 1990)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.545
_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         0.246
_refine_diff_density_min         -0.297
_refine_ls_extinction_coef       5.269E-6
_refine_ls_extinction_method     'Stout & Jensen (1968)'
_refine_ls_goodness_of_fit_obs   0.82
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     71
_refine_ls_number_reflns         957
_refine_ls_R_factor_obs          0.0109
_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         0.0126
_reflns_number_observed          957
_reflns_number_total             1738
_reflns_observed_criterion       I>3.0\s(I)
_[local]_cod_data_source_file    pa1189.cif
_[local]_cod_data_source_block   3
_cod_original_cell_volume        951.3
_cod_database_code               2004799
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 0.40003(2) 0.25 0.250540(10)
S 0.22200(10) 0.25 0.64047(4)
O 0.1848(3) 0.25 0.74480(10)
C(1) 0.0048(4) 0.25 0.5703(2)
C(2) 0.3555(4) 0.1140(2) 0.60210(10)
Cl,Br(1) 0.648930(10) 0.25 0.40013(3)
Cl,Br(2) 0.65030(4) 0.42666(2) 0.16556(2)
H(11) 0.040(5) 0.25 0.497(2)
H(12) -0.068(4) 0.176(2) 0.585(2)
H(21) 0.483(3) 0.118(2) 0.633(2)
H(22) 0.277(3) 0.043(3) 0.613(2)
H(23) 0.374(3) 0.123(2) 0.533(2)
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) . . 85.860(10) yes
X(1) Cd X(2) . 2_455 94.340(10) yes
X(1) Cd X(2) 2_455 . 94.170(10) yes
X(1) Cd X(2) 2_455 2_455 85.630(10) yes
X(2) Cd X(2) . 2_455 96.530(10) yes
X(2) Cd X(2) . 3 83.320(10) yes
X(2) Cd X(2) 2_455 3 179.740(10) yes
X(2) Cd X(2) 2_455 8_455 83.630(10) yes
O S C(1) . . 112.780(10) yes
O S C(2) . . 112.55(6) yes
C(1) S C(2) . . 105.83(9) yes
C(2) S C(2) . 3 106.77(9) 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) . 2.6403(5) yes
Cd X(1) 2_455 2.6611(5) yes
Cd X(2) . 2.7467(2) yes
Cd X(2) 2_455 2.7383(2) yes
S O . 1.4380(10) yes
S C(1) . 1.754(3) yes
S C(2) . 1.7510(10) yes