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#$Date: 2018-06-17 05:05:05 +0200 (Sun 17 de Jun de 2018) $
#$Revision: 208448 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/17/2001793.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_2001793
loop_
_publ_author_name
'Belsky, V. K.'
'Konovalov, V. E.'
'Kukushkin, V. Yu.'
_publ_section_title
;
 Structure of potassium tribromo(diethyl sulfoxide)platinate(II)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              751
_journal_page_last               752
_journal_paper_doi               10.1107/S0108270192008308
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C4 H10 Br3 K O Pt S'
_chemical_formula_weight         580.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ac'
_space_group_name_H-M_alt        'P 1 1 21/a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                123.98(3)
_cell_formula_units_Z            4
_cell_length_a                   9.120(5)
_cell_length_b                   9.157(5)
_cell_length_c                   17.505(4)
_cell_volume                     1212.2(11)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    21.961
_exptl_crystal_density_diffrn    3.18
_exptl_crystal_F_000             1040
_cod_data_source_file            vs1000.cif
_cod_data_source_block           vs1000_structure_1_of_1
_cod_depositor_comments
;
 Correcting the lattice parameter values, space group information and some
 of the atomic coordinates after consulting the original publication. The
 _cell_angle_beta and _cell_angle_gamma data values were switched and the
 space group was changed from 'P 1 21/a 1' to 'P 1 1 21/a'. The x coordinate
 of the 'C(2)' atom was changed from '.131(3)' to '-.131(3)'.

 Antanas Vaitkus,
 2018-06-17
;
_cod_original_cell_volume        1212.2(8)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C4 H10 Br3 K1 O1 Pt1 S1'
_cod_database_code               2001793
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,-y,-z
4 x+1/2,y,-z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Pt .25870(10) .41550(10) .21020(10) .0300(10)
Br(1) .1608(3) .1611(2) .29010(10) .0470(10)
Br(2) .3901(2) .6817(2) .13210(10) .0460(10)
Br(3) .3874(2) .5998(2) .32450(10) .0470(10)
K .2660(4) .8614(5) .2681(2) .047(2)
S .1259(5) .2501(4) .1079(2) .033(2)
O .0039(13) .0579(13) .1199(5) .042(5)
C(1) .008(2) .3294(19) .0566(10) .045(7)
C(2) -.131(3) .193(3) .0053(9) .052(9)
C(3) .2874(19) .2853(18) .0408(8) .040(7)
C(4) .418(2) .245(2) .0732(10) .055(9)
H(11) .087 .431 .033 ?
H(12) -.051 .355 .098 ?
H(21) -.184 .247 -.022 ?
H(22) -.067 .146 -.035 ?
H(23) -.226 .087 .034 ?
H(31) .353 .397 .019 ?
H(32) .229 .201 -.004 ?
H(41) .337 .111 .080 ?
H(42) .460 .290 .106 ?
H(43) .544 .270 .038 ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
Br(1) Pt Br(2) 173.80(10)
Br(2) Pt Br(3) 89.50(10)
Br(2) Pt S 90.30(10)
Pt S C(1) 110.0(6)
Pt S C(3) 109.8(4)
C(1) S C(3) 102.5(8)
S C(1) C(2) 112.2(15)
Br(1) Pt Br(3) 88.20(10)
Br(1) Pt S 92.40(10)
Br(3) Pt S 175.90(10)
Pt S O 117.2(4)
O S C(1) 108.8(7)
S C(3) C(4) 118.0(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Pt Br(1) 2.420(2)
Pt Br(3) 2.452(2)
S C(1) 1.83(2)
C(3) C(4) 1.54(3)
C(1) C(2) 1.48(2)
Pt Br(2) 2.446(2)
Pt S 2.218(3)
S O 1.480(10)
S C(3) 1.77(2)
