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#$Date: 2018-08-18 21:37:21 +0300 (Sat, 18 Aug 2018) $
#$Revision: 209913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/09/4060941.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_4060941
loop_
_publ_author_name
'Nilsson, Patrik'
'Puxty, Graeme'
'Wendt, Ola F.'
_publ_section_title
;
 Reaction Mechanism of Transmetalation between Tetraorganostannanes and
 Platinum(II) Aryltriflate Complexes. Mechanistic Model for Stille
 Couplings
;
_journal_coden_ASTM              ORGND7
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1285
_journal_page_last               1292
_journal_paper_doi               10.1021/om051021a
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C46 H58 F6 O8 P4 Pt2 S2'
_chemical_formula_weight         1431.10
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 110.12(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.078(5)
_cell_length_b                   13.604(3)
_cell_length_c                   18.511(4)
_cell_measurement_temperature    293(2)
_cell_volume                     5930(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.603
_cod_duplicate_entry             4074939
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4060941
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.5000 0.83393(3) 0.7500 0.05021(15) Uani 1 2 d S . .
Pt2 Pt 0.5000 0.59409(3) 0.7500 0.05558(16) Uani 1 2 d S . .
P1 P 0.48285(12) 0.48128(16) 0.65520(14) 0.0697(7) Uani 1 1 d . . .
P2 P 0.46379(10) 0.94706(14) 0.65646(13) 0.0589(6) Uani 1 1 d . . .
S1 S 0.59276(12) 0.7870(2) 0.57020(16) 0.0845(7) Uani 1 1 d . . .
F1 F 0.6883(5) 0.7823(9) 0.5449(8) 0.230(6) Uani 1 1 d . . .
F2 F 0.6982(5) 0.7751(11) 0.6605(8) 0.244(7) Uani 1 1 d . . .
F3 F 0.6673(4) 0.6521(7) 0.5872(8) 0.209(5) Uani 1 1 d . . .
O1 O 0.5754(6) 0.7433(10) 0.6249(8) 0.220(7) Uani 1 1 d . . .
O2 O 0.5677(5) 0.7657(10) 0.4943(6) 0.192(5) Uani 1 1 d . . .
O3 O 0.5982(5) 0.8925(6) 0.5815(7) 0.189(5) Uani 1 1 d . . .
O4 O 0.4786(3) 0.7137(3) 0.6722(3) 0.078(2) Uani 1 1 d . . .
H4 H 0.4687(17) 0.7137(3) 0.636(6) 0.093 Uiso 1 1 calc R . .
C1 C 0.4520(5) 0.5378(8) 0.5587(5) 0.105(4) Uani 1 1 d . . .
H1A H 0.4766 0.5891 0.5532 0.158 Uiso 1 1 calc R . .
H1B H 0.4154 0.5648 0.5528 0.158 Uiso 1 1 calc R . .
H1C H 0.4480 0.4886 0.5199 0.158 Uiso 1 1 calc R . .
C2 C 0.4307(5) 0.3867(7) 0.6533(6) 0.095(3) Uani 1 1 d . . .
H2A H 0.3965 0.4174 0.6546 0.143 Uiso 1 1 calc R . .
H2B H 0.4458 0.3446 0.6973 0.143 Uiso 1 1 calc R . .
H2C H 0.4223 0.3486 0.6071 0.143 Uiso 1 1 calc R . .
C3 C 0.5086(4) 1.0453(6) 0.6428(5) 0.080(3) Uani 1 1 d . . .
H3A H 0.5418 1.0176 0.6360 0.120 Uiso 1 1 calc R . .
H3B H 0.5198 1.0874 0.6871 0.120 Uiso 1 1 calc R . .
H3C H 0.4878 1.0828 0.5980 0.120 Uiso 1 1 calc R . .
C4 C 0.4366(5) 0.8911(7) 0.5595(5) 0.087(3) Uani 1 1 d . . .
H4A H 0.4116 0.8376 0.5596 0.131 Uiso 1 1 calc R . .
H4B H 0.4678 0.8671 0.5458 0.131 Uiso 1 1 calc R . .
H4C H 0.4161 0.9397 0.5227 0.131 Uiso 1 1 calc R . .
C5 C 0.6647(8) 0.7502(12) 0.5935(9) 0.135(5) Uani 1 1 d . . .
C11 C 0.5478(4) 0.4198(6) 0.6531(5) 0.070(2) Uani 1 1 d . . .
C12 C 0.5969(5) 0.4729(8) 0.6697(7) 0.112(4) Uani 1 1 d . . .
H12 H 0.5970 0.5392 0.6821 0.134 Uiso 1 1 calc R . .
C13 C 0.6482(6) 0.4281(10) 0.6681(9) 0.143(6) Uani 1 1 d . . .
H13 H 0.6813 0.4648 0.6793 0.172 Uiso 1 1 calc R . .
C14 C 0.6477(8) 0.3271(11) 0.6494(9) 0.133(5) Uani 1 1 d . . .
H14 H 0.6808 0.2963 0.6492 0.160 Uiso 1 1 calc R . .
C15 C 0.6002(7) 0.2774(9) 0.6324(9) 0.120(5) Uani 1 1 d . . .
H15 H 0.6000 0.2114 0.6194 0.144 Uiso 1 1 calc R . .
C16 C 0.5508(5) 0.3199(7) 0.6333(6) 0.094(3) Uani 1 1 d . . .
H16 H 0.5181 0.2818 0.6204 0.113 Uiso 1 1 calc R . .
C21 C 0.4004(3) 1.0047(6) 0.6692(5) 0.064(2) Uani 1 1 d . . .
C22 C 0.3717(4) 0.9562(7) 0.7102(6) 0.083(3) Uani 1 1 d . . .
H22 H 0.3843 0.8945 0.7306 0.100 Uiso 1 1 calc R . .
C23 C 0.3244(4) 0.9966(10) 0.7220(7) 0.117(4) Uani 1 1 d . . .
H23 H 0.3048 0.9619 0.7484 0.140 Uiso 1 1 calc R . .
C24 C 0.3074(6) 1.0895(11) 0.6936(9) 0.138(6) Uani 1 1 d . . .
H24 H 0.2767 1.1186 0.7028 0.166 Uiso 1 1 calc R . .
C25 C 0.3348(6) 1.1406(10) 0.6516(8) 0.127(5) Uani 1 1 d . . .
H25 H 0.3217 1.2022 0.6316 0.153 Uiso 1 1 calc R . .
C26 C 0.3827(5) 1.0990(7) 0.6395(7) 0.098(4) Uani 1 1 d . . .
H26 H 0.4020 1.1331 0.6125 0.118 Uiso 1 1 calc R . .
C31 C 0.2833(17) 0.606(3) 0.5209(13) 0.38(3) Uani 1 1 d G . .
H31 H 0.2853 0.6091 0.4717 0.453 Uiso 1 1 calc R . .
C32 C 0.3144(10) 0.659(2) 0.573(3) 0.54(5) Uani 1 1 d G . .
H32 H 0.3398 0.7022 0.5622 0.646 Uiso 1 1 calc R . .
C33 C 0.3118(14) 0.6557(19) 0.6381(17) 0.30(2) Uani 1 1 d G . .
H33 H 0.3352 0.6956 0.6769 0.362 Uiso 1 1 calc R . .
C34 C 0.2780(19) 0.599(3) 0.6520(15) 0.40(3) Uani 1 1 d G . .
H34 H 0.2760 0.5959 0.7012 0.482 Uiso 1 1 calc R . .
C35 C 0.2468(12) 0.5456(19) 0.600(3) 0.33(2) Uani 1 1 d G . .
H35 H 0.2214 0.5028 0.6107 0.395 Uiso 1 1 calc R . .
C36 C 0.2495(12) 0.5493(18) 0.535(2) 0.249(14) Uani 1 1 d G . .
H36 H 0.2261 0.5094 0.4959 0.299 Uiso 1 1 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 O4 2.122(5) . ?
Pt1 O4 2.122(5) 2_656 ?
Pt1 P2 2.260(2) 2_656 ?
Pt1 P2 2.260(2) . ?
Pt2 O4 2.117(5) 2_656 ?
Pt2 O4 2.117(5) . ?
Pt2 P1 2.258(2) . ?
Pt2 P1 2.258(2) 2_656 ?
P1 C2 1.826(10) . ?
P1 C11 1.843(9) . ?
P1 C1 1.852(10) . ?
P2 C3 1.819(9) . ?
P2 C4 1.851(9) . ?
P2 C21 1.859(8) . ?
S1 O2 1.358(9) . ?
S1 O1 1.368(9) . ?
S1 O3 1.450(9) . ?
S1 C5 1.777(17) . ?
F1 C5 1.310(16) . ?
F2 C5 1.282(18) . ?
F3 C5 1.343(18) . ?
O4 H4 0.6238 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C11 C12 1.369(13) . ?
C11 C16 1.415(11) . ?
C12 C13 1.432(15) . ?
C12 H12 0.9300 . ?
C13 C14 1.417(17) . ?
C13 H13 0.9300 . ?
C14 C15 1.310(18) . ?
C14 H14 0.9300 . ?
C15 C16 1.374(16) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C21 C22 1.382(11) . ?
C21 C26 1.406(11) . ?
C22 C23 1.391(13) . ?
C22 H22 0.9300 . ?
C23 C24 1.379(16) . ?
C23 H23 0.9300 . ?
C24 C25 1.390(17) . ?
C24 H24 0.9300 . ?
C25 C26 1.413(14) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C31 C32 1.239(10) . ?
C31 C36 1.239(10) . ?
C31 H31 0.9300 . ?
C32 C33 1.239(10) . ?
C32 H32 0.9300 . ?
C33 C34 1.239(10) . ?
C33 H33 0.9300 . ?
C34 C35 1.239(10) . ?
C34 H34 0.9300 . ?
C35 C36 1.239(10) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
