#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/68/2016895.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_2016895
loop_
_publ_author_name
'Michaud-Soret, I.'
'Kozelka, J.'
'Bois, C.'
_publ_section_title
;
 cis-Dichloro(di-n-butyl
 sulfide)(tri-n-butylphosphine)platinum(II)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              589
_journal_page_last               591
_journal_paper_doi               10.1107/S0108270192010266
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C20 H45 Cl2 P Pt S'
_chemical_formula_weight         614.6
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90.24(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.930(10)
_cell_length_b                   23.029(8)
_cell_length_c                   12.807(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     5583(4)
_diffrn_measurement_device       'Nonius CAD-4'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7479
_diffrn_reflns_theta_max         22
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    5.40
_exptl_absorpt_correction_T_max  1.08
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.46
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.75
_refine_diff_density_min         -1.23
_refine_ls_hydrogen_treatment    'H atoms not introduced'
_refine_ls_number_parameters     452
_refine_ls_number_reflns         2601
_refine_ls_R_factor_obs          0.061
_refine_ls_shift/esd_max         0.21
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.069
_reflns_number_observed          2601
_reflns_number_total             6816
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            pa1017.cif
_cod_data_source_block           pa1017_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5584(4)
_cod_original_formula_sum        'C20 H45 Cl2 P1 Pt1 S1'
_cod_database_code               2016895
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Pt(1) -.00799(8) .23711(6) .79830(10) .0628
S(1) -.0325(5) .2347(5) .9718(6) .0808
Cl(1) .0143(6) .2389(5) .6226(7) .0968
Cl(2) -.1260(5) .2647(6) .7654(7) .1049
P(1) .1054(5) .2118(4) .8196(7) .0734
C(1) -.1050(10) .1800(10) .988(3) .0924
C(2) -.071(2) .120(2) .976(5) .0882
C(3) -.109(4) .074(2) 1.036(5) .1734
C(4) -.083(4) .019(2) .988(7) .3486
C(11) -.073(2) .3050(10) 1.010(3) .0906
C(12) -.021(2) .356(2) .991(4) .1405
C(13) -.054(3) .415(2) 1.022(5) .2294
C(14) -.072(4) .414(2) 1.138(5) .1799
C(21) .132(2) .1500(10) .734(2) .0699
C(22) .089(2) .095(2) .759(3) .0872
C(23) .112(3) .051(2) .677(5) .1796
C(24) .053(4) .007(3) .659(7) .2939
C(31) .1660(10) .2720(10) .786(2) .0891
C(32) .149(2) .3250(10) .852(3) .0879
C(33) .200(2) .373(2) .815(3) .1204
C(34) .187(3) .428(2) .880(4) .1363
C(41) .128(2) .191(2) .957(2) .0893
C(42) .205(2) .169(2) .967(2) .1068
C(43) .219(2) .148(2) 1.082(3) .1363
C(440 .193(3) .086(2) 1.094(4) .1890
Pt(1') .24684(8) .29784(8) 1.30320(10) .0861
S(1') .2729(6) .2830(5) 1.4749(7) .1059
Cl(1') .2225(6) .3097(6) 1.1271(8) .1228
Cl(2') .3584(6) .2596(7) 1.2586(9) .1470
P(1') .1400(5) .3348(5) 1.3326(7) .0878
C(1') .308(2) .2060(10) 1.486(3) .0822
C(2') .254(3) .163(2) 1.440(5) .2097
C(3') .274(4) .101(2) 1.472(5) .2581
C(4') .334(4) .083(3) 1.402(6) .2446
C(11') .3520(10) .327(2) 1.506(3) .1212
C(12') .331(3) .391(2) 1.516(6) .2444
C(13') .377(3) .417(3) 1.603(7) .2763
C(14') .332(5) .463(4) 1.655(7) .3518
C(21') .123(2) .353(2) 1.472(2) .0908
C(22') .050(2) .382(2) 1.491(3) .1374
C(23') .049(2) .403(3) 1.607(3) .1558
C(24') -.018(3) .434(3) 1.632(5) .2581
C(31') .123(2) .4030(10) 1.262(2) .0869
C(32') .177(2) .449(2) 1.287(3) .1114
C(33') .171(4) .493(2) 1.197(3) .2225
C(34') .185(5) .552(2) 1.238(6) .2778
C(41') .071(2) .2840(10) 1.286(3) .1093
C(42') .080(2) .224(2) 1.338(3) .1040
C(43') .036(3) .178(2) 1.282(4) .1967
C(44') .050(3) .120(2) 1.337(5) .1814
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) 178.8(4) yes
Cl(2) Pt(1) S(1) 89.1(3) yes
Cl(2) Pt(1) Cl(1) 89.9(4) yes
P(1) Pt(1) S(1) 94.3(3) yes
P(1) Pt(1) Cl(1) 86.8(3) yes
P(1) Pt(1) Cl(2) 176.6(3) yes
C(1) S(1) Pt(1) 106.3(12) yes
C(11) S(1) Pt(1) 108.8(12) yes
C(11) S(1) C(1) 104.3(15) yes
C(21) P(1) Pt(1) 112.6(11) yes
C(31) P(1) Pt(1) 111.7(11) yes
C(31) P(1) C(21) 105.6(14) yes
C(41) P(1) Pt(1) 113.2(9) yes
C(41) P(1) C(21) 107.2(15) yes
C(41) P(1) C(31) 105.9(14) yes
Cl(1') Pt(1') S(1') 177.9(4) yes
Cl(2') Pt(1') S(1') 89.3(4) yes
Cl(2') Pt(1') Cl(1') 89.0(4) yes
P(1') Pt(1') S(1') 95.0(4) yes
P(1') Pt(1') Cl(1') 86.7(4) yes
P(1') Pt(1') Cl(2') 175.7(4) yes
C(1') S(1') Pt(1') 106.6(12) yes
C(11') S(1') Pt(1') 107.4(13) yes
C(11') S(1') C(1') 102.3(16) yes
C(21') P(1') Pt(1') 113.8(10) yes
C(31') P(1') Pt(1') 113.9(12) yes
C(31') P(1') C(21') 104.5(15) yes
C(41') P(1') Pt(1') 110.3(12) yes
C(41') P(1') C(21') 109.0(15) yes
C(41') P(1') C(31') 104.8(14) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pt(1) S(1) 2.272(8) yes
Pt(1) Cl(1) 2.292(9) yes
Pt(1) Cl(2) 2.360(9) yes
Pt(1) P(1) 2.241(9) yes
S(1) C(1) 1.87(2) yes
S(1) C(11) 1.86(2) yes
P(1) C(21) 1.86(2) yes
P(1) C(31) 1.84(2) yes
P(1) C(41) 1.87(2) yes
Pt(1') S(1') 2.280(10) yes
Pt(1') Cl(1') 2.320(10) yes
Pt(1') Cl(2') 2.360(10) yes
Pt(1') P(1') 2.230(10) yes
S(1') C(1') 1.89(2) yes
S(1') C(11') 1.84(2) yes
P(1') C(21') 1.86(2) yes
P(1') C(31') 1.84(2) yes
P(1') C(41') 1.85(2) yes
