#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/33/2003314.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_2003314
loop_
_publ_author_name
'De Azevedo, Jnr, W. F.'
'Mascarenhas, Y. P.'
'De Sousa, G. F.'
'Filgueiras, C. A. L.'
_publ_section_title
cis-[1,2-Bis(propylsulfinyl)ethane-S,S']dichloroplatinum(II)
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              619
_journal_page_last               621
_journal_paper_doi               10.1107/S0108270194009868
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C8 H18 Cl2 O2 Pt S2'
_chemical_formula_weight         476.34
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           'Cromer & Mann (1968)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.360(2)
_cell_length_b                   9.793(2)
_cell_length_c                   19.369(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      22.68
_cell_measurement_theta_min      13.45
_cell_volume                     1396.0(5)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.04
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1464
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        'not significant'
_diffrn_standards_interval_time  30
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    10.81
_exptl_absorpt_correction_T_max  0.683
_exptl_absorpt_correction_T_min  0.392
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.27
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.31
_refine_diff_density_min         -3.83
_refine_ls_goodness_of_fit_obs   1.43
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1369
_refine_ls_R_factor_obs          0.047
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 2.4089/[σ²(Fₒ) + 0.00071Fₒ²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.052
_reflns_number_observed          1369
_reflns_number_total             1437
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            bk1039.cif
_cod_data_source_block           bk1039a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 2.4089/[\s^2^(F~o~) +
0.00071F~o~^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 2.4089/[\s^2^(F~o~) + 0.00071F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1396.1(4)
_cod_database_code               2003314
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
Pt .1098(1) .5153(1) .4903(1) 2.34(2)
Cl(1) -.1032(6) .5203(6) .4031(3) 3.7(2)
Cl(2) -.0734(7) .6548(6) .5583(3) 4.0(2)
S(1) .3089(6) .4866(5) .5741(2) 2.7(1)
S(2) .2911(6) .3955(5) .4222(2) 2.7(1)
O(S1) .271(2) .366(1) .6159(7) 3.8(4)
O(S2) .222(2) .273(2) .3890(8) 4.7(5)
C(1) .375(3) .514(2) .359(1) 3.5(6)
C(2) .487(2) .437(2) .3033(9) 3.5(6)
C(3) .555(3) .531(4) .250(1) 6(1)
C(4) .352(3) .631(2) .630(1) 3.6(6)
C(5) .497(3) .605(3) .682(1) 5.0(8)
C(6) .511(5) .717(3) .731(1) 7(1)
C(7) .491(2) .362(2) .4718(9) 3.0(5)
C(8) .522(2) .472(2) .529(1) 4.2(6)
H1(C1) .460 .589 .384 7.(1)
H2(C1) .261 .565 .334 7.(1)
H1(C2) .402 .361 .2794 7.(1)
H2(C2) .602 .388 .3280 7.(1)
H1(C3) .632 .474 .212 7.(1)
H2(C3) .641 .607 .273 7.(1)
H3(C3) .441 .580 .224 7.(1)
H1(C4) .228 .656 .657 7.(1)
H2(C4) .393 .717 .598 7.(1)
H1(C5) .625 .593 .655 7.(1)
H2(C5) .465 .512 .709 7.(1)
H1(C6) .617 .695 .768 7.(1)
H2(C6) .383 .729 .757 7.(1)
H3(C6) .544 .810 .703 7.(1)
H1(C7) .607 .361 .4376 7.(1)
H2(C7) .477 .264 .4963 7.(1)
H1(C8) .629 .442 .564 7.(1)
H2(C8) .557 .570 .506 7.(1)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
Cl(1) Pt Cl(2) 90.5(2) yes
Cl(1) Pt S(1) 173.8(2) yes
Cl(1) Pt S(2) 89.1(2) yes
Cl(2) Pt S(1) 92.5(2) yes
Cl(2) Pt S(2) 176.1(2) yes
S(1) Pt S(2) 88.3(2) yes
O(S1) S(1) C(4) 109.5(8) yes
O(S1) S(1) C(8) 112.4(9) yes
C(4) S(1) C(8) 101.0(9) yes
O(S2) S(2) C(1) 110.6(9) yes
O(S2) S(2) C(7) 112.0(9) yes
C(1) S(2) C(7) 101.6(8) yes
S(2) C(1) C(2) 110.0(10) yes
C(1) C(2) C(3) 111.0(10) yes
S(1) C(4) C(5) 113.0(10) yes
C(4) C(5) C(6) 111.0(10) yes
S(2) C(7) C(8) 112.0(10) yes
S(1) C(8) C(7) 105.0(10) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pt Cl(1) 2.305(5) yes
Pt Cl(2) 2.328(5) yes
Pt S(1) 2.205(4) yes
Pt S(2) 2.213(4) yes
S(1) O(S1) 1.460(10) yes
S(1) C(4) 1.81(2) yes
S(1) C(8) 1.80(2) yes
S(2) O(S2) 1.45(2) yes
S(2) C(1) 1.80(2) yes
S(2) C(7) 1.79(2) yes
C(1) C(2) 1.55(3) yes
C(2) C(3) 1.47(4) yes
C(4) C(5) 1.49(3) yes
C(5) C(6) 1.45(4) yes
C(7) C(8) 1.58(3) yes
