#------------------------------------------------------------------------------
#$Date: 2016-03-21 14:17:58 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178713 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/24/4082476.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4082476
loop_
_publ_author_name
'Drinkel, Emma E.'
'Wu, Linglin'
'Linden, Anthony'
'Dorta, Reto'
_publ_section_title
;
 Synthesis, Structure, and Catalytic Studies of Palladium and Platinum
 Bis-Sulfoxide Complexes
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              627
_journal_paper_doi               10.1021/om4000067
_journal_volume                  33
_journal_year                    2014
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C34 H26 I2 O2 Pt S2, C H2 Cl2'
_chemical_formula_sum            'C35 H28 Cl2 I2 O2 Pt S2'
_chemical_formula_weight         1064.44
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      18
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             15-Oct-2012
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.6646(3)
_cell_length_b                   8.4729(2)
_cell_length_c                   12.1747(2)
_cell_measurement_reflns_used    73508
_cell_measurement_temperature    160(1)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.0
_cell_volume                     1719.04(6)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'DENZO-SMN and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      160(1)
_diffrn_detector                 '65 mm CCD camera on \k goniostat'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
'Nonius KappaCCD area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scans with κ offsets'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'Nonius FR590 sealed tube generator'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28776
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.168
_exptl_absorpt_correction_T_max  0.846
_exptl_absorpt_correction_T_min  0.518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.056
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.194
_refine_diff_density_min         -1.540
_refine_diff_density_rms         0.149
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.011(7)
_refine_ls_extinction_coef       0.0017(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         4942
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0472P)²+4.6846P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0944
_reflns_number_gt                4539
_reflns_number_total             4943
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om4000067_si_001.cif
_cod_data_source_block           10
_cod_original_sg_symbol_H-M      'P 21 21 2    '
_cod_database_code               4082476
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 1.0000 0.0000 0.88773(2) 0.02982(9) Uani 1 2 d S . .
I1 I 1.08108(4) 0.14208(7) 0.73581(5) 0.06711(19) Uani 1 1 d . . .
S1 S 1.04406(8) 0.18146(14) 1.00985(12) 0.0277(3) Uani 1 1 d . . .
O1 O 1.0439(2) 0.3434(5) 0.9674(4) 0.0359(9) Uani 1 1 d . . .
C1 C 0.9732(3) 0.1822(6) 1.1210(5) 0.0285(10) Uani 1 1 d . . .
C2 C 0.9164(3) 0.3064(7) 1.1157(6) 0.0363(12) Uani 1 1 d . . .
H2 H 0.9197 0.3845 1.0598 0.044 Uiso 1 1 calc R . .
C3 C 0.8572(4) 0.3114(8) 1.1922(6) 0.0412(14) Uani 1 1 d . . .
H3 H 0.8183 0.3930 1.1884 0.049 Uiso 1 1 calc R . .
C4 C 0.8519(4) 0.1984(8) 1.2775(6) 0.0407(14) Uani 1 1 d . . .
C5 C 0.7900(5) 0.2039(11) 1.3596(7) 0.056(2) Uani 1 1 d . . .
H5 H 0.7502 0.2839 1.3559 0.067 Uiso 1 1 calc R . .
C6 C 0.7874(5) 0.0983(13) 1.4411(7) 0.065(2) Uani 1 1 d . . .
H6 H 0.7478 0.1076 1.4968 0.078 Uiso 1 1 calc R . .
C7 C 0.8429(4) -0.0262(13) 1.4452(6) 0.058(2) Uani 1 1 d . . .
H7 H 0.8388 -0.1033 1.5016 0.070 Uiso 1 1 calc R . .
C8 C 0.9029(4) -0.0380(9) 1.3688(5) 0.0457(17) Uani 1 1 d . . .
H8 H 0.9405 -0.1221 1.3729 0.055 Uiso 1 1 calc R . .
C9 C 0.9089(3) 0.0758(7) 1.2831(5) 0.0343(12) Uani 1 1 d . . .
C10 C 0.9712(3) 0.0677(6) 1.2002(5) 0.0266(10) Uani 1 1 d . . .
C11 C 1.1389(3) 0.1488(6) 1.0734(5) 0.0286(10) Uani 1 1 d . . .
C12 C 1.1612(4) 0.2548(7) 1.1557(5) 0.0346(12) Uani 1 1 d . . .
H12 H 1.1251 0.3343 1.1799 0.041 Uiso 1 1 calc R . .
C13 C 1.2366(4) 0.2415(7) 1.2012(6) 0.0376(13) Uani 1 1 d . . .
H13 H 1.2525 0.3126 1.2575 0.045 Uiso 1 1 calc R . .
C14 C 1.2903(3) 0.1247(7) 1.1657(6) 0.0361(12) Uani 1 1 d . . .
C15 C 1.2667(3) 0.0227(7) 1.0831(5) 0.0342(12) Uani 1 1 d . . .
H15 H 1.3029 -0.0566 1.0588 0.041 Uiso 1 1 calc R . .
C16 C 1.1906(3) 0.0333(6) 1.0342(5) 0.0329(12) Uani 1 1 d . . .
H16 H 1.1751 -0.0358 0.9765 0.040 Uiso 1 1 calc R . .
C17 C 1.3711(4) 0.1126(9) 1.2181(7) 0.0491(16) Uani 1 1 d . . .
H171 H 1.3803 0.2052 1.2647 0.074 Uiso 1 1 calc R . .
H172 H 1.4125 0.1079 1.1610 0.074 Uiso 1 1 calc R . .
H173 H 1.3736 0.0168 1.2631 0.074 Uiso 1 1 calc R . .
Cl1A Cl 0.9191(2) 0.5509(7) 0.4516(5) 0.1076(15) Uani 0.765(8) 1 d PDU A 1
Cl1B Cl 0.9195(7) 0.423(2) 0.4643(15) 0.105(3) Uani 0.235(8) 1 d PDU A 2
C18 C 1.0000 0.5000 0.5292(18) 0.141(10) Uani 1 2 d SD . .
H181 H 0.9854 0.4101 0.5771 0.169 Uiso 0.382(4) 1 calc PR A 1
H182 H 1.0146 0.5899 0.5771 0.169 Uiso 0.382(4) 1 calc PR A 1
H183 H 1.0208 0.4158 0.5779 0.169 Uiso 0.118(4) 1 calc PR A 2
H184 H 0.9792 0.5842 0.5779 0.169 Uiso 0.118(4) 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 70 0.0033 0.0016
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
H H 56 0.0000 0.0000
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
Cl Cl 4 0.1484 0.1585
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
I I 4 -0.4742 1.8119
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
O O 4 0.0106 0.0060
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
Pt Pt 2 -1.7033 8.3905
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
S S 4 0.1246 0.1234
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
S1 Pt1 S1 97.78(7) 2_755 .
S1 Pt1 I1 89.09(4) 2_755 2_755
S1 Pt1 I1 162.91(3) . 2_755
S1 Pt1 I1 162.90(3) 2_755 .
S1 Pt1 I1 89.09(4) . .
I1 Pt1 I1 88.75(3) 2_755 .
O1 S1 C11 107.5(3) . .
O1 S1 C1 105.1(2) . .
C11 S1 C1 104.9(3) . .
O1 S1 Pt1 113.8(2) . .
C11 S1 Pt1 117.91(18) . .
C1 S1 Pt1 106.48(17) . .
C10 C1 C2 122.9(5) . .
C10 C1 S1 123.0(4) . .
C2 C1 S1 114.0(4) . .
C3 C2 C1 118.5(6) . .
C3 C2 H2 120.8 . .
C1 C2 H2 120.8 . .
C2 C3 C4 121.9(6) . .
C2 C3 H3 119.0 . .
C4 C3 H3 119.0 . .
C9 C4 C3 119.4(5) . .
C9 C4 C5 118.3(7) . .
C3 C4 C5 122.3(7) . .
C6 C5 C4 121.2(8) . .
C6 C5 H5 119.4 . .
C4 C5 H5 119.4 . .
C5 C6 C7 120.5(7) . .
C5 C6 H6 119.7 . .
C7 C6 H6 119.7 . .
C8 C7 C6 120.8(8) . .
C8 C7 H7 119.6 . .
C6 C7 H7 119.6 . .
C7 C8 C9 120.0(7) . .
C7 C8 H8 120.0 . .
C9 C8 H8 120.0 . .
C4 C9 C8 119.1(6) . .
C4 C9 C10 119.0(6) . .
C8 C9 C10 121.9(6) . .
C1 C10 C9 118.3(5) . .
C1 C10 C10 121.9(4) . 2_755
C9 C10 C10 119.7(5) . 2_755
C16 C11 C12 122.3(5) . .
C16 C11 S1 120.7(4) . .
C12 C11 S1 116.6(4) . .
C13 C12 C11 118.6(6) . .
C13 C12 H12 120.7 . .
C11 C12 H12 120.7 . .
C12 C13 C14 121.0(6) . .
C12 C13 H13 119.5 . .
C14 C13 H13 119.5 . .
C15 C14 C13 118.9(6) . .
C15 C14 C17 121.6(6) . .
C13 C14 C17 119.4(6) . .
C14 C15 C16 121.7(5) . .
C14 C15 H15 119.1 . .
C16 C15 H15 119.1 . .
C11 C16 C15 117.4(5) . .
C11 C16 H16 121.3 . .
C15 C16 H16 121.3 . .
C14 C17 H171 109.5 . .
C14 C17 H172 109.5 . .
H171 C17 H172 109.5 . .
C14 C17 H173 109.5 . .
H171 C17 H173 109.5 . .
H172 C17 H173 109.5 . .
Cl1B C18 Cl1B 124.2(19) . 2_765
Cl1A C18 Cl1A 112.6(13) . 2_765
Cl1A C18 H181 109.1 . .
Cl1A C18 H182 109.1 . .
H181 C18 H182 107.8 . .
Cl1B C18 H183 106.3 . .
Cl1B C18 H184 106.3 . .
H183 C18 H184 106.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 S1 2.2613(14) 2_755
Pt1 S1 2.2613(14) .
Pt1 I1 2.5876(5) 2_755
Pt1 I1 2.5877(5) .
S1 O1 1.466(4) .
S1 C11 1.781(6) .
S1 C1 1.796(6) .
C1 C10 1.368(8) .
C1 C2 1.416(7) .
C2 C3 1.357(9) .
C2 H2 0.9500 .
C3 C4 1.415(10) .
C3 H3 0.9500 .
C4 C9 1.410(9) .
C4 C5 1.438(9) .
C5 C6 1.336(14) .
C5 H5 0.9500 .
C6 C7 1.404(14) .
C6 H6 0.9500 .
C7 C8 1.370(9) .
C7 H7 0.9500 .
C8 C9 1.424(9) .
C8 H8 0.9500 .
C9 C10 1.449(8) .
C10 C10 1.495(10) 2_755
C11 C16 1.389(7) .
C11 C12 1.396(8) .
C12 C13 1.379(9) .
C12 H12 0.9500 .
C13 C14 1.403(9) .
C13 H13 0.9500 .
C14 C15 1.384(9) .
C14 C17 1.494(9) .
C15 C16 1.403(8) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 H171 0.9800 .
C17 H172 0.9800 .
C17 H173 0.9800 .
Cl1A C18 1.702(12) .
Cl1B C18 1.689(13) .
C18 H181 0.9900 .
C18 H182 0.9900 .
C18 H183 0.9900 .
C18 H184 0.9900 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
S1 Pt1 S1 O1 -153.7(2) 2_755 .
I1 Pt1 S1 O1 -40.8(2) 2_755 .
I1 Pt1 S1 O1 42.00(19) . .
S1 Pt1 S1 C11 79.0(2) 2_755 .
I1 Pt1 S1 C11 -168.0(2) 2_755 .
I1 Pt1 S1 C11 -85.3(2) . .
S1 Pt1 S1 C1 -38.36(19) 2_755 .
I1 Pt1 S1 C1 74.6(2) 2_755 .
I1 Pt1 S1 C1 157.4(2) . .
O1 S1 C1 C10 -161.9(5) . .
C11 S1 C1 C10 -48.7(5) . .
Pt1 S1 C1 C10 77.0(5) . .
O1 S1 C1 C2 21.6(5) . .
C11 S1 C1 C2 134.9(4) . .
Pt1 S1 C1 C2 -99.4(4) . .
C10 C1 C2 C3 -0.5(9) . .
S1 C1 C2 C3 176.0(5) . .
C1 C2 C3 C4 1.3(10) . .
C2 C3 C4 C9 -0.7(10) . .
C2 C3 C4 C5 179.2(7) . .
C9 C4 C5 C6 1.7(12) . .
C3 C4 C5 C6 -178.2(8) . .
C4 C5 C6 C7 -3.5(14) . .
C5 C6 C7 C8 3.0(15) . .
C6 C7 C8 C9 -0.8(12) . .
C3 C4 C9 C8 -179.6(6) . .
C5 C4 C9 C8 0.4(9) . .
C3 C4 C9 C10 -0.7(9) . .
C5 C4 C9 C10 179.3(6) . .
C7 C8 C9 C4 -0.9(10) . .
C7 C8 C9 C10 -179.7(7) . .
C2 C1 C10 C9 -0.9(8) . .
S1 C1 C10 C9 -177.1(4) . .
C2 C1 C10 C10 176.3(6) . 2_755
S1 C1 C10 C10 0.2(8) . 2_755
C4 C9 C10 C1 1.5(8) . .
C8 C9 C10 C1 -179.6(6) . .
C4 C9 C10 C10 -175.8(6) . 2_755
C8 C9 C10 C10 3.1(9) . 2_755
O1 S1 C11 C16 -118.1(5) . .
C1 S1 C11 C16 130.4(5) . .
Pt1 S1 C11 C16 12.2(5) . .
O1 S1 C11 C12 55.5(5) . .
C1 S1 C11 C12 -56.0(5) . .
Pt1 S1 C11 C12 -174.3(4) . .
C16 C11 C12 C13 -1.5(9) . .
S1 C11 C12 C13 -175.0(5) . .
C11 C12 C13 C14 0.2(10) . .
C12 C13 C14 C15 0.5(10) . .
C12 C13 C14 C17 -179.1(6) . .
C13 C14 C15 C16 -0.0(9) . .
C17 C14 C15 C16 179.6(6) . .
C12 C11 C16 C15 2.0(8) . .
S1 C11 C16 C15 175.2(4) . .
C14 C15 C16 C11 -1.2(9) . .
