#------------------------------------------------------------------------------
#$Date: 2017-08-07 04:53:34 +0300 (Mon, 07 Aug 2017) $
#$Revision: 199607 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/98/2009825.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_2009825
loop_
_publ_author_name
'Burgarcic, Z.'
'Lövqvist, K.'
'Oskarsson, A.'
_publ_section_title
;
 [{PtCl(dmso)}₂(μ-OH)₂]
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1028
_journal_page_last               1031
_journal_paper_doi               10.1107/S0108270193011989
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C4 H14 Cl2 O4 Pt2 S2'
_chemical_formula_weight         651.34
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   11.487(2)
_cell_length_b                   12.0670(10)
_cell_length_c                   18.967(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      22.6
_cell_measurement_theta_min      6.4
_cell_volume                     2629.1(7)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  ' 0.0082 (based on standard reflections)'
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2571
_diffrn_reflns_theta_max         28
_diffrn_standards_decay_%        <2.5
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    22.19
_exptl_absorpt_correction_T_max  0.2182
_exptl_absorpt_correction_T_min  0.0978
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.29
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.27
_refine_diff_density_min         -1.89
_refine_ls_extinction_coef       10130.000000
_refine_ls_extinction_method     'Becker & Coppens'
_refine_ls_goodness_of_fit_obs   1.09
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1497
_refine_ls_R_factor_obs          0.038
_refine_ls_shift/esd_max         0.06
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[σ²/4|Fₒ|² + 0.03|Fₒ|² + 8.0]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.048
_reflns_number_observed          1497
_reflns_number_total             2511
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ab1105.cif
_cod_data_source_block           ab1105_structure_1_of_1
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-07

The following automatic conversions were performed:

'_cell_measurement_temperature' value 'Room temperature' was changed
to '295(2)' - the room/ambient temperature average [293;298] in
Kelvins(K) was taken.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_cell_measurement_temperature' value 'Room temperature' was changed
to '295(2)' - the room/ambient temperature average [293;298] in
Kelvins(K) was taken.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w = 1/[\s^2^/4|F~o~|^2^ +
0.03|F~o~|^2^ + 8.0]' 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^/4|F~o~|^2^ + 0.03|F~o~|^2^ + 8.0]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2629.0(5)
_cod_database_code               2009825
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
1/2+x,y,1/2-z
-1/2-x,-y,-1/2+z
x,1/2-y,1/2+z
-x,-1/2+y,-1/2-z
1/2-x,1/2+y,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_U_iso_or_equiv
_atom_site_attached_hydrogens
Pt(1) .39283(6) .14494(5) .03570(3) .0216(2) 0
Pt(2) .35819(6) .00699(5) -.09738(3) .0238(2) 0
O(1) .4731(10) .1228(8) -.0598(6) .026(4) 1
O(2) .3357(10) -.0123(8) .0103(5) .024(4) 1
Cl(1) .2961(5) .1543(4) .1402(2) .040(2) 0
Cl(2) .2148(4) -.1165(4) -.1278(3) .035(2) 0
S(1) .4607(4) .3118(3) .0490(2) .0250(10) 0
S(2) .4019(4) .0429(4) -.2065(2) .033(2) 0
O(11) .3760(11) .4002(9) .0581(7) .039(5) 0
C(11) .552(2) .3405(15) -.0226(9) .041(7) 3
C(12) .5556(17) .3217(14) .1207(10) .036(7) 3
O(21) .4974(14) .1243(12) -.2165(8) .058(6) 0
C(21) .4403(18) -.0808(16) -.2530(10) .043(7) 3
C(22) .2785(18) .0928(16) -.2527(10) .045(8) 3
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
Cl(1) Pt(1) S(1) . . 91.6(2) yes
S(1) Pt(1) O(1) . . 93.5(3) yes
O(1) Pt(1) O(2) . . 79.5(4) yes
O(2) Pt(1) Cl(1) . . 95.4(3) yes
Cl(1) Pt(1) O(1) . . 174.8(3) yes
S(1) Pt O(2) . . 172.9(3) yes
Pt(1) S(1) O(11) . . 116.9(5) yes
Pt(1) S(1) C(11) . . 108.0(6) yes
Pt(1) S(1) C(12) . . 112.1(6) yes
O(11) S(1) C(11) . . 110.4(9) yes
O(11) S(1) C(12) . . 106.0(8) yes
C(11) S(1) C(12) . . 102.0(10) yes
Pt(1) O(1) Pt(2) . . 96.1(5) yes
Cl(2) Pt(2) S(2) . . 93.2(2) yes
S(2) Pt(2) O(1) . . 92.7(3) yes
O(1) Pt(2) O(2) . . 79.3(4) yes
O(2) Pt(1) Cl(2) . . 94.9(3) yes
Cl(2) Pt(1) O(1) . . 172.8(3) yes
S(2) Pt O(2) . . 171.9(3) yes
Pt(2) S(2) O(21) . . 115.1(6) yes
Pt(2) S(2) C(21) . . 111.1(7) yes
Pt(2) S(2) C(22) . . 110.7(7) yes
O(21) S(2) C(21) . . 107.9(9) yes
O(21) S(2) C(22) . . 107.6(9) yes
C(21) S(2) C(22) . . 103.7(9) yes
Pt(1) O(2) Pt(2) . . 95.0(4) yes
O(1) O(2) O(11) 2_655 7_545 113.7(5) 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
Pt(1) O(1) . 2.049(11) yes
Pt(1) O(2) . 2.065(10) yes
Pt(1) S(1) . 2.174(4) yes
Pt(1) Cl(1) . 2.274(5) yes
S(1) O(11) . 1.450(10) yes
S(1) C(11) . 1.75(2) yes
S(1) C(12) . 1.75(2) yes
Pt(1) Pt(2) . 3.0496(9) yes
Pt(1) Pt(2) 2_655 3.5930(10) yes
Pt(2) O(1) . 2.050(11) yes
Pt(2) O(2) . 2.072(10) yes
Pt(2) S(2) . 2.174(4) yes
Pt(2) Cl(2) . 2.295(5) yes
S(2) O(21) . 1.470(10) yes
S(2) C(21) . 1.78(2) yes
S(2) C(22) . 1.77(2) yes
O(1) O(2) . 2.63(2) yes
O(1) Pt(1) . 2.049(11) no
O(1) Pt(2) . 2.050(11) no
O(1) O(2) 2_655 2.735(17) yes
O(1) C(11) . 2.87(2) no
O(1) O(21) . 2.987(18) no
O(2) Pt(1) . 2.064(10) no
O(2) Pt(2) . 2.072(10) no
O(2) O(11) 7_545 2.801(18) yes
Cl(1) Pt(1) . 2.274(5) no
Cl(2) Pt(2) . 2.295(5) no
S(1) Pt(1) . 2.174(4) no
S(2) Pt(2) . 2.171(4) no
O(11) C(12) . 2.56(2) no
O(11) C(11) . 2.64(3) no
C(11) C(12) . 2.73(3) no
O(21) C(22) . 2.63(3) no
O(21) C(21) . 2.65(3) no
C(21) C(22) . 2.80(3) no
