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#$Date: 2022-09-28 18:08:17 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/20/2002002.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_2002002
loop_
_publ_author_name
'Parvez, M.'
'Fait, J. F.'
'Clark, P. D.'
'Jones, C. G.'
_publ_section_title
trans-Dichlorobis(1,3-dihydrobenzo[c]thiophene-S)platinum(II)
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              376
_journal_page_last               377
_journal_paper_doi               10.1107/S0108270192009533
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C16 H16 Cl2 Pt S2'
_chemical_formula_weight         538.43
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source
;
International Tables for X-ray Crystallography (1974, Vol. IV, Table 2.2B)
;
_cell_angle_alpha                109.380(10)
_cell_angle_beta                 96.640(10)
_cell_angle_gamma                109.020(10)
_cell_formula_units_Z            2
_cell_length_a                   8.7220(10)
_cell_length_b                   10.2400(10)
_cell_length_c                   10.9970(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      16
_cell_measurement_theta_min      10
_cell_volume                     847.92(18)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       'Variable speed ω/2θ'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11050
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.855
_exptl_absorpt_correction_T_max  1.254
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_type   'DIFABS (Walker & Stuart, 1983)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.110
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.4
_refine_diff_density_min         -2.3
_refine_ls_goodness_of_fit_obs   3.854
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     193
_refine_ls_number_reflns         3900
_refine_ls_R_factor_obs          0.037
_refine_ls_shift/esd_max         0.04
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\sF
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.037
_reflns_number_observed          3900
_reflns_number_total             4942
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            br1008.cif
_cod_data_source_block           br1008_structure_1_of_1
_cod_depositor_comments
;
 Changing the _atom_site_fract_y data item value from '1.4814' to '0.4814'
 for atom 'H(241)' after consulting the original publication. Hydrogen
 atom coordinates are not explicitly given in the paper, but it is noted
 that they are all included at the geometrically idealized positions
 (0.95 \%A). The coordinate change puts atom 'H(241)' at the 0.95 \%A
 distance from atom 'C(24)' which was previously missing a hydrogen
 atom.

 Antanas Vaitkus,
 2017-01-13

 Changing the _atom_site_occupancy data item value from '?' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-01-13

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/\sF' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w=1/\sF'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        847.9(2)
_cod_database_code               2002002
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-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_occupancy
Pt(1) .0000 .0000 .5000 .0370(2) 0.5
Pt(2) .5000 .0000 .0000 .03170(10) 0.5
S(1) .0496(2) -.0281(2) .2925(2) .0458(7) 1
S(2) .4359(2) .2101(2) .0433(2) .0367(6) 1
Cl(1) .1201(2) .2582(2) .5933(2) .0541(8) 1
Cl(2) .7864(2) .1238(2) .0746(2) .0564(8) 1
C(11) .2265(9) -.0860(8) .2867(7) .047(3) 1
C(12) .3801(8) .0599(7) .3398(6) .037(3) 1
C(13) .5404(9) .0706(8) .3796(7) .046(3) 1
C(14) .6714(10) .2092(9) .4144(7) .054(3) 1
C(15) .6403(10) .3280(9) .4103(7) .056(3) 1
C(16) .4788(10) .3182(8) .3746(7) .050(3) 1
C(17) .3491(8) .1822(8) .3381(6) .040(3) 1
C(18) .1682(9) .1547(8) .2896(7) .052(3) 1
C(21) .3919(8) .2221(6) -.1187(6) .037(3) 1
C(22) .5497(8) .3324(6) -.1252(6) .032(2) 1
C(23) .5790(9) .3552(7) -.2389(6) .043(3) 1
C(24) .7279(11) .4654(9) -.2283(8) .056(4) 1
C(25) .8460(9) .5541(8) -.1058(9) .054(4) 1
C(26) .8163(8) .5271(7) .0034(8) .043(3) 1
C(27) .6707(8) .4177(6) -.0053(6) .034(2) 1
C(28) .6255(9) .3838(6) .1119(6) .040(3) 1
H(111) 0.2290 -0.1408 0.3412 0.0633 1
H(112) 0.2204 -0.1461 0.1979 0.0633 1
H(131) 0.5615 -0.0136 0.3835 0.0633 1
H(141) 0.7839 0.2198 0.4412 0.0633 1
H(151) 0.7312 0.4207 0.4325 0.0633 1
H(161) 0.4577 0.4038 0.3753 0.0633 1
H(181) 0.1467 0.1518 0.2019 0.0633 1
H(182) 0.1405 0.2313 0.3473 0.0633 1
H(211) 0.3619 0.1266 -0.1884 0.0633 1
H(212) 0.3034 0.2560 -0.1258 0.0633 1
H(231) 0.4983 0.2964 -0.3222 0.0633 1
H(241) 0.7509 0.4814 -0.3057 0.0633 1
H(251) 0.9460 0.6326 -0.0994 0.0633 1
H(261) 0.8974 0.5849 0.0865 0.0633 1
H(281) 0.6038 0.4635 0.1711 0.0633 1
H(282) 0.7139 0.3697 0.1580 0.0633 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(1) S(1) 96.45(7) yes
C(11) S(1) C(18) 93.5(4) yes
Pt(1) S(1) C(11) 106.0(3) yes
Pt(1) S(1) C(18) 110.8(2) yes
C(12) C(11) S(1) 104.7(5) yes
C(17) C(12) C(13) 121.2(6) yes
C(17) C(12) C(11) 114.7(7) yes
C(13) C(12) C(11) 124.0(7) yes
C(12) C(13) C(14) 117.8(8) yes
C(15) C(14) C(13) 120.7(8) yes
C(14) C(15) C(16) 121.4(7) yes
C(17) C(16) C(15) 118.5(8) yes
C(12) C(17) C(16) 120.4(7) yes
C(12) C(17) C(18) 115.9(6) yes
C(16) C(17) C(18) 123.7(8) yes
C(17) C(18) S(1) 104.7(6) yes
Cl(2) Pt(2) S(2) 97.25(7) yes
C(21) S(2) C(28) 93.6(3) yes
Pt(2) S(2) C(21) 104.8(2) yes
Pt(2) S(2) C(28) 111.6(3) yes
C(22) C(21) S(2) 106.5(4) yes
C(23) C(22) C(27) 119.8(6) yes
C(23) C(22) C(21) 124.9(5) yes
C(27) C(22) C(21) 115.3(6) yes
C(24) C(23) C(22) 118.2(6) yes
C(23) C(24) C(25) 121.3(8) yes
C(26) C(25) C(24) 119.4(7) yes
C(25) C(26) C(27) 120.2(6) yes
C(26) C(27) C(22) 121.1(7) yes
C(26) C(27) C(28) 123.6(6) yes
C(22) C(27) C(28) 115.3(5) yes
C(27) C(28) S(2) 106.1(4) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pt(1) Cl(1) 2.299(2) yes
Pt(1) S(1) 2.313(2) yes
S(1) C(11) 1.826(9) yes
S(1) C(18) 1.833(8) yes
C(11) C(12) 1.518(8) yes
C(12) C(17) 1.369(12) yes
C(12) C(13) 1.374(11) yes
C(13) C(14) 1.397(10) yes
C(14) C(15) 1.344(15) yes
C(15) C(16) 1.379(13) yes
C(16) C(17) 1.370(9) yes
C(17) C(18) 1.506(11) yes
Pt(2) Cl(2) 2.300(2) yes
Pt(2) S(2) 2.309(2) yes
S(2) C(21) 1.831(8) yes
S(2) C(28) 1.836(5) yes
C(21) C(22) 1.496(9) yes
C(22) C(23) 1.383(11) yes
C(22) C(27) 1.389(8) yes
C(23) C(24) 1.378(11) yes
C(24) C(25) 1.400(10) yes
C(25) C(26) 1.354(14) yes
C(26) C(27) 1.360(9) yes
C(27) C(28) 1.505(11) yes
