#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/47/2004798.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_2004798
loop_
_publ_author_name
'De Brauer, C.'
'Kolinsky, C.'
'Jannin, M.'
'Puget, R.'
_publ_section_title
;
 Trimethyloxosulfonium Salts. IX. Study of some Mixed Compounds,
 (CH₃)₃SOCdCl~3{-~x}Brₓ
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              812
_journal_page_last               817
_journal_paper_doi               10.1107/S0108270195011565
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C3 H9 Br1.787 Cd Cl1.213 O S'
_chemical_formula_weight         391.1
_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                   6.8250(10)
_cell_length_b                   10.415(2)
_cell_length_c                   13.630(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      15
_cell_measurement_theta_min      5
_cell_volume                     968.9(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       'ω/2θ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.014
_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            5228
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        -3.0
_diffrn_standards_interval_time  120
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    10.628
_exptl_absorpt_correction_T_max  0.9997
_exptl_absorpt_correction_T_min  0.8789
_exptl_absorpt_correction_type   'empirical, \y scans (MolEN; Fair, 1990)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.681
_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         0.913
_refine_diff_density_min         -0.521
_refine_ls_extinction_coef       9.613E-6
_refine_ls_extinction_method     'Stout & Jensen (1968)'
_refine_ls_goodness_of_fit_obs   1.29
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     71
_refine_ls_number_reflns         939
_refine_ls_R_factor_obs          0.015
_refine_ls_shift/esd_max         0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.017
_reflns_number_observed          939
_reflns_number_total             1481
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            pa1189.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w = 1/[\s^2^(F)]' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(F)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        968.8
_cod_database_code               2004798
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
_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)
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_455 180.0000 yes
X(1) Cd X(2) . . 86.120(10) yes
X(1) Cd X(2) . 2_455 94.030(10) yes
X(1) Cd X(2) 2_455 . 94.000(10) yes
X(1) Cd X(2) 2_455 2_455 85.850(10) yes
X(2) Cd X(2) . 2_455 96.440(10) yes
X(2) Cd X(2) . 3 83.460(10) yes
X(2) Cd X(2) 2_455 3 180.00000 yes
X(2) Cd X(2) 2_455 8_455 83.660(10) yes
O S C(1) . . 112.3(2) yes
O S C(2) . . 112.80(10) yes
C(1) S C(2) . . 105.40(10) yes
C(2) S C(2) . 3 107.30(10) 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) . 2.6677(6) yes
Cd X(1) 2_455 2.6871(6) yes
Cd X(2) . 2.7689(3) yes
Cd X(2) 2_455 2.7637(3) yes
S O . 1.442(3) yes
S C(1) . 1.742(5) yes
S C(2) . 1.751(2) yes
