#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004801.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_2004801
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 Br0.607 Cd Cl2.393 O S'
_chemical_formula_weight         339.2
_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                   6.7440(10)
_cell_length_b                   10.253(2)
_cell_length_c                   13.517(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      15
_cell_measurement_theta_min      5
_cell_volume                     934.6(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  0.015
_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            8466
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        -6.8
_diffrn_standards_interval_time  120
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    5.899
_exptl_absorpt_correction_T_max  0.9997
_exptl_absorpt_correction_T_min  0.9311
_exptl_absorpt_correction_type   'empirical, \y scans (MolEN; Fair, 1990)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.410
_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         0.270
_refine_diff_density_min         -0.229
_refine_ls_extinction_coef       4.610E-6
_refine_ls_extinction_method     'Stout & Jensen (1968)'
_refine_ls_goodness_of_fit_obs   0.84
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     71
_refine_ls_number_reflns         1045
_refine_ls_R_factor_obs          0.0100
_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         0.0113
_reflns_number_observed          1045
_reflns_number_total             1696
_reflns_observed_criterion       I>3.0\s(I)
_[local]_cod_data_source_file    pa1189.cif
_[local]_cod_data_source_block   5
_cod_original_cell_volume        934.7
_cod_database_code               2004801
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 0.39755(2) 0.25 0.250640(10)
S 0.22055(8) 0.25 0.64010(3)
O 0.1830(2) 0.25 0.74500(10)
C(1) 0.0023(3) 0.25 0.5698(2)
C(2) 0.3535(3) 0.1127(2) 0.60120(10)
Cl,Br(1) 0.64674(7) 0.25 0.39908(3)
Cl,Br(2) 0.64787(4) 0.42545(2) 0.16652(2)
H(11) 0.042(5) 0.25 0.503(2)
H(12) -0.070(3) 0.171(2) 0.5840(10)
H(21) 0.477(3) 0.116(2) 0.6360(10)
H(22) 0.274(3) 0.033(2) 0.6160(10)
H(23) 0.371(3) 0.119(2) 0.5330(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) . . 85.520(10) yes
X(1) Cd X(2) . 2_455 94.720(10) yes
X(1) Cd X(2) 2_455 . 94.440(10) yes
X(1) Cd X(2) 2_455 2_455 85.320(10) yes
X(2) Cd X(2) . 2_455 96.870(10) yes
X(2) Cd X(2) . 3 82.940(10) yes
X(2) Cd X(2) 2_455 3 179.690(10) yes
X(2) Cd X(2) 2_455 8_455 83.310(10) yes
O S C(1) . . 112.72(9) yes
O S C(2) . . 112.70(5) yes
C(1) S C(2) . . 105.51(7) yes
C(2) S C(2) . 3 107.12(7) 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) . 2.6172(2) yes
Cd X(1) 2_455 2.6375(2) yes
Cd X(2) . 2.7164(4) yes
Cd X(2) 2_455 2.7065(4) yes
S O . 1.4400(10) yes
S C(1) . 1.752(2) yes
S C(2) . 1.7500(10) yes