#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/51/2005196.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_2005196
loop_
_publ_author_name
'Lövqvist, K.'
_publ_section_title
;
 cis-Dibromobis(dimethyl sulfoxide-S)platinum(II) and
 trans-Bis(dimethyl sulfoxide-S)diiodoplatinum(II)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1921
_journal_page_last               1924
_journal_paper_doi               10.1107/S0108270196003824
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Pt I2 (C2 H6 O1 S1)2]'
_chemical_formula_moiety         'C4 H12 O2 I2 Pt S2'
_chemical_formula_sum            'C4 H12 I2 O2 Pt S2'
_chemical_formula_weight         605.16
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                110.42(2)
_cell_angle_beta                 94.50(2)
_cell_angle_gamma                93.48(2)
_cell_formula_units_Z            1
_cell_length_a                   5.2789(9)
_cell_length_b                   7.089(2)
_cell_length_c                   8.709(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      27.98
_cell_measurement_theta_min      14.08
_cell_volume                     303.13(15)
_computing_cell_refinement       'DETTH (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'TEXSAN PROCESS (Molecular Structure Corporation, 1989)'
_computing_publication_material  'TEXSAN FINISH'
_computing_structure_refinement  'TEXSAN LS'
_computing_structure_solution    TEXSAN
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2892
_diffrn_reflns_reduction_process 'TEXSAN PROCESS'
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         3
_diffrn_standards_decay_%        -0.3
_diffrn_standards_interval_count 120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    17.03
_exptl_absorpt_correction_T_max  0.353
_exptl_absorpt_correction_T_min  0.113
_exptl_absorpt_correction_type
'integration (TEXSAN; Molecular Structure Corporation, 1989)'
_exptl_absorpt_process_details   Coppens_numerical
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    3.315
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'thin prism'
_exptl_crystal_F_000             268.00
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.07
_refine_diff_density_max         3.35
_refine_diff_density_min         -4.51
_refine_ls_extinction_coef       20.1E-7
_refine_ls_extinction_method
'Zachariasen (1963) type 2, Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   2.67
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     52
_refine_ls_number_reflns         1332
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0471
_refine_ls_shift/esd_max         0.0008
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0568
_reflns_number_observed          1332
_reflns_number_total             1446
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            ab1349.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

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        303.1(3)
_cod_original_formula_sum        'C4 H12 O2 I2 Pt S2'
_cod_database_code               2005196
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,   -y,   -z'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Pt 0.0183(2) 0.0270(3) 0.0213(3) 0.0014(2) 0.00600(10) 0.0051(2)
I 0.0484(4) 0.0432(5) 0.0384(4) -0.0077(3) 0.0186(3) 0.0120(3)
S 0.0178(8) 0.0350(10) 0.0245(10) 0.0029(7) 0.0061(7) 0.0018(9)
O 0.020(3) 0.053(5) 0.048(4) 0.006(3) 0.011(2) -0.001(3)
C(1) 0.028(4) 0.037(6) 0.044(5) -0.004(4) 0.003(3) 0.002(5)
C(2) 0.035(5) 0.063(7) 0.032(5) 0.004(4) 0.002(4) 0.020(5)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
Pt 0 0 0 .0230(2) Uani
I .2975(1) .1974(1) -0.12976(8) .0437(3) Uani
S .0442(3) .2567(3) .2511(3) .0278(7) Uani
O -0.199(1) .324(1) .3158(9) .045(2) Uani
C(1) .238(2) .479(2) .267(1) .040(3) Uani
C(2) .230(2) .178(2) .396(1) .043(4) Uani
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pt -2.352 8.388 'International Tables'
S 0.110 0.124 'International Tables'
I -0.726 1.812 'International Tables'
C 0.002 0.002 'International Tables'
O 0.008 0.006 'International Tables'
H 0.000 0.000 'International Tables'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
1 0 4
-2 1 5
2 0 4
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
I Pt S ? 93.36(6)
I Pt S 2 86.64(6)
Pt S O ? 114.8(3)
Pt S C(1) ? 116.3(3)
Pt S C(2) ? 108.4(4)
O S C(1) ? 106.5(4)
O S C(2) ? 109.9(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Pt I 2.6111(9)
Pt S 2.289(2)
S O 1.482(6)
S C(1) 1.780(10)
S C(2) 1.790(10)
