#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:45:23 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178753 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/07/4100756.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_4100756
loop_
_publ_author_name
'James P. Stambuli'
'Christopher D. Incarvito'
'Michael Bühl'
'John F. Hartwig'
_publ_section_title
;
Synthesis, Structure, Theoretical Studies, and Ligand Exchange Reactions of
Monomeric, T-Shaped Arylpalladium(II) Halide Complexes with an Additional,
Weak Agostic Interaction
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1184
_journal_page_last               1194
_journal_paper_doi               10.1021/ja037928m
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C25 H38 F3 O3 P Pd S'
_chemical_formula_weight         612.98
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.77(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.933(9)
_cell_length_b                   16.926(16)
_cell_length_c                   16.484(15)
_cell_measurement_temperature    223(2)
_cell_volume                     2667(4)
_diffrn_ambient_temperature      223(2)
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_meas      0
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4100756
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Pd1 Pd 0.997024(17) 0.135728(9) 0.090604(10) 0.02863(7) Uani 1 1 d . . .
S1 S 1.16898(7) 0.06046(4) 0.26573(4) 0.04015(15) Uani 1 1 d . . .
P1 P 0.90146(6) 0.23922(3) 0.00934(3) 0.02889(13) Uani 1 1 d . . .
F1 F 1.3975(2) -0.01196(15) 0.26058(16) 0.1013(8) Uani 1 1 d . . .
F2 F 1.4167(2) 0.06065(18) 0.36893(16) 0.1288(10) Uani 1 1 d . . .
F3 F 1.4032(3) 0.11141(17) 0.2459(2) 0.1264(11) Uani 1 1 d . . .
O1 O 1.12415(18) 0.05004(10) 0.17449(10) 0.0411(4) Uani 1 1 d . . .
O2 O 1.1366(3) -0.00354(17) 0.31163(16) 0.0950(9) Uani 1 1 d . . .
O3 O 1.1454(3) 0.13835(13) 0.29130(15) 0.0796(8) Uani 1 1 d . . .
C1 C 0.8341(2) 0.06528(12) 0.07220(14) 0.0320(5) Uani 1 1 d . . .
C2 C 0.8060(3) 0.01061(14) 0.00735(17) 0.0429(6) Uani 1 1 d . . .
H2A H 0.8554 0.0122 -0.0339 0.051 Uiso 1 1 calc R . .
C3 C 0.7043(3) -0.04673(16) 0.0036(2) 0.0574(8) Uani 1 1 d . . .
H3A H 0.6845 -0.0838 -0.0406 0.069 Uiso 1 1 calc R . .
C4 C 0.6333(3) -0.04956(18) 0.0633(2) 0.0629(9) Uani 1 1 d . . .
H4A H 0.5637 -0.0880 0.0598 0.075 Uiso 1 1 calc R . .
C5 C 0.6628(3) 0.00357(18) 0.1288(2) 0.0559(8) Uani 1 1 d . . .
H5A H 0.6146 0.0006 0.1706 0.067 Uiso 1 1 calc R . .
C6 C 0.7627(3) 0.06110(16) 0.13365(16) 0.0437(6) Uani 1 1 d . . .
H6A H 0.7825 0.0974 0.1785 0.052 Uiso 1 1 calc R . .
C7 C 1.0555(2) 0.30572(12) 0.06004(13) 0.0279(4) Uani 1 1 d . . .
C8 C 1.0804(3) 0.37642(13) 0.00724(16) 0.0375(6) Uani 1 1 d . . .
H8A H 1.0909 0.3576 -0.0469 0.045 Uiso 1 1 calc R . .
H8B H 0.9996 0.4120 -0.0040 0.045 Uiso 1 1 calc R . .
C9 C 1.2122(3) 0.42110(14) 0.05448(18) 0.0458(6) Uani 1 1 d . . .
H9A H 1.2273 0.4660 0.0194 0.055 Uiso 1 1 calc R . .
C10 C 1.3385(3) 0.36605(15) 0.0713(2) 0.0571(8) Uani 1 1 d . . .
H10A H 1.4237 0.3953 0.0989 0.069 Uiso 1 1 calc R . .
H10B H 1.3488 0.3452 0.0178 0.069 Uiso 1 1 calc R . .
C11 C 1.3181(3) 0.29803(15) 0.12766(19) 0.0483(7) Uani 1 1 d . . .
H11A H 1.4004 0.2626 0.1387 0.058 Uiso 1 1 calc R . .
C12 C 1.1861(3) 0.25153(13) 0.08111(16) 0.0369(5) Uani 1 1 d . . .
H12 H 1.1715 0.2076 0.1165 0.026(6) Uiso 1 1 calc R . .
H12A H 1.1993 0.2294 0.0289 0.031 Uiso 1 1 calc R . .
C13 C 1.0430(2) 0.33719(13) 0.14599(13) 0.0304(5) Uani 1 1 d . . .
H13A H 0.9609 0.3716 0.1367 0.036 Uiso 1 1 calc R . .
H13B H 1.0297 0.2927 0.1811 0.036 Uiso 1 1 calc R . .
C14 C 1.1745(3) 0.38360(15) 0.19230(17) 0.0408(6) Uani 1 1 d . . .
H14A H 1.1621 0.4040 0.2461 0.049 Uiso 1 1 calc R . .
C15 C 1.1945(3) 0.45283(14) 0.13771(17) 0.0458(6) Uani 1 1 d . . .
H15A H 1.2775 0.4832 0.1670 0.055 Uiso 1 1 calc R . .
H15B H 1.1131 0.4879 0.1269 0.055 Uiso 1 1 calc R . .
C16 C 1.3017(3) 0.32929(17) 0.21089(19) 0.0494(7) Uani 1 1 d . . .
H16A H 1.3858 0.3586 0.2407 0.059 Uiso 1 1 calc R . .
H16B H 1.2889 0.2853 0.2467 0.059 Uiso 1 1 calc R . .
C17 C 0.7322(2) 0.28268(14) 0.02202(15) 0.0376(5) Uani 1 1 d . . .
C18 C 0.6070(3) 0.23763(17) -0.0330(2) 0.0589(8) Uani 1 1 d . . .
H18A H 0.5211 0.2604 -0.0262 0.088 Uiso 1 1 calc R . .
H18B H 0.6129 0.1826 -0.0160 0.088 Uiso 1 1 calc R . .
H18C H 0.6077 0.2414 -0.0916 0.088 Uiso 1 1 calc R . .
C19 C 0.7155(3) 0.37135(14) -0.00054(18) 0.0439(6) Uani 1 1 d . . .
H19A H 0.6275 0.3903 0.0068 0.066 Uiso 1 1 calc R . .
H19B H 0.7166 0.3787 -0.0587 0.066 Uiso 1 1 calc R . .
H19C H 0.7921 0.4007 0.0361 0.066 Uiso 1 1 calc R . .
C20 C 0.7269(3) 0.27244(16) 0.11321(16) 0.0451(6) Uani 1 1 d . . .
H20A H 0.6404 0.2946 0.1197 0.068 Uiso 1 1 calc R . .
H20B H 0.8057 0.2995 0.1506 0.068 Uiso 1 1 calc R . .
H20C H 0.7312 0.2167 0.1272 0.068 Uiso 1 1 calc R . .
C21 C 0.8882(3) 0.22535(15) -0.10679(14) 0.0505(7) Uani 1 1 d . . .
C22 C 0.8340(4) 0.29877(16) -0.16092(15) 0.0585(8) Uani 1 1 d . . .
H22A H 0.8300 0.2877 -0.2193 0.088 Uiso 1 1 calc R . .
H22B H 0.8967 0.3428 -0.1410 0.088 Uiso 1 1 calc R . .
H22C H 0.7412 0.3120 -0.1566 0.088 Uiso 1 1 calc R . .
C23 C 0.7900(5) 0.15495(19) -0.14253(19) 0.0773(12) Uani 1 1 d . . .
H23A H 0.7842 0.1481 -0.2018 0.116 Uiso 1 1 calc R . .
H23B H 0.6975 0.1655 -0.1361 0.116 Uiso 1 1 calc R . .
H23C H 0.8270 0.1072 -0.1120 0.116 Uiso 1 1 calc R . .
C24 C 1.0331(4) 0.20337(19) -0.11667(17) 0.0656(9) Uani 1 1 d . . .
H24A H 1.0270 0.1961 -0.1759 0.098 Uiso 1 1 calc R . .
H24B H 1.0649 0.1548 -0.0863 0.098 Uiso 1 1 calc R . .
H24C H 1.0989 0.2454 -0.0940 0.098 Uiso 1 1 calc R . .
C25 C 1.3577(3) 0.0551(2) 0.2868(2) 0.0668(9) Uani 1 1 d . . .
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
Pd1 C1 1.967(3) . ?
Pd1 H12 2.0653 . ?
Pd1 O1 2.159(2) . ?
Pd1 P1 2.2523(16) . ?
S1 O2 1.408(2) . ?
S1 O3 1.423(2) . ?
S1 O1 1.458(2) . ?
S1 C25 1.813(4) . ?
P1 C21 1.897(3) . ?
P1 C17 1.898(3) . ?
P1 C7 1.901(3) . ?
F1 C25 1.313(4) . ?
F2 C25 1.325(4) . ?
F3 C25 1.316(4) . ?
C1 C2 1.384(3) . ?
C1 C6 1.387(3) . ?
C2 C3 1.390(4) . ?
C3 C4 1.359(5) . ?
C4 C5 1.374(5) . ?
C5 C6 1.377(4) . ?
C7 C8 1.539(3) . ?
C7 C12 1.549(3) . ?
C7 C13 1.550(3) . ?
C8 C9 1.529(4) . ?
C9 C10 1.527(4) . ?
C9 C15 1.527(4) . ?
C10 C11 1.527(4) . ?
C11 C16 1.520(4) . ?
C11 C12 1.543(4) . ?
C13 C14 1.537(3) . ?
C14 C15 1.523(4) . ?
C14 C16 1.525(4) . ?
C17 C20 1.528(4) . ?
C17 C18 1.528(4) . ?
C17 C19 1.544(3) . ?
C21 C24 1.538(5) . ?
C21 C22 1.539(4) . ?
C21 C23 1.551(4) . ?
