#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/31/4063109.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_4063109
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049893k
_journal_year                    2004
_chemical_formula_sum            'C52.37 H46 Cl3.75 F6 Fe2 N2 O0 P3 Pd'
_chemical_formula_weight         1261.30
_chemical_name_common            '[PdCl(PCP)]PF6'
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                96.572(4)
_cell_angle_beta                 108.198(4)
_cell_angle_gamma                90.485(4)
_cell_formula_units_Z            1
_cell_length_a                   9.2494(16)
_cell_length_b                   11.382(2)
_cell_length_c                   13.529(2)
_cell_measurement_temperature    101(2)
_cell_volume                     1342.8(4)
_diffrn_ambient_temperature      101(2)
_exptl_crystal_density_diffrn    1.560
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4063109
loop_
_symmetry_equiv_pos_as_xyz
'x, y, 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
Pd Pd 0.40931(4) 0.54851(4) 0.12403(4) 0.00919(13) Uani 1 1 d . . .
Fe1 Fe 0.30781(14) 0.68848(12) -0.23186(10) 0.0204(3) Uani 1 1 d . . .
Fe2 Fe 0.67424(13) 0.46065(12) 0.44744(9) 0.0184(3) Uani 1 1 d . . .
Cl1 Cl 0.2292(2) 0.6137(2) 0.20548(18) 0.0207(4) Uani 1 1 d . . .
Cl2 Cl 0.6241(14) 0.1275(8) 0.5588(6) 0.110(4) Uani 0.583(11) 1 d PD . .
Cl3 Cl 0.7348(10) -0.0968(6) 0.6193(6) 0.073(3) Uani 0.583(11) 1 d PD . .
Cl4 Cl 0.2314(13) 0.2360(11) 0.5517(10) 0.168(4) Uani 0.79 1 d PD . .
Cl5 Cl 0.374(4) -0.008(3) 0.643(3) 0.20(2) Uiso 0.30(2) 1 d PD . .
Cl6 Cl 0.0508(19) 0.0565(11) 0.5599(12) 0.127(7) Uani 0.496(17) 1 d PD . .
P1 P 0.3868(2) 0.7186(2) 0.04223(17) 0.0140(4) Uani 1 1 d . . .
P2 P 0.4697(2) 0.36643(19) 0.19070(16) 0.0124(4) Uani 1 1 d . . .
P3 P 0.9961(3) 0.2982(3) 0.8286(2) 0.0326(7) Uani 1 1 d . . .
F1 F 1.1567(7) 0.3563(6) 0.8354(5) 0.0393(15) Uani 1 1 d . . .
F2 F 1.0648(7) 0.1699(6) 0.8241(5) 0.0414(16) Uani 1 1 d . . .
F3 F 1.0462(9) 0.3087(8) 0.9532(5) 0.053(2) Uani 1 1 d . . .
F4 F 0.9455(8) 0.2878(7) 0.7014(5) 0.0458(19) Uani 1 1 d . . .
F5 F 0.9254(8) 0.4264(7) 0.8304(5) 0.0459(17) Uani 1 1 d . . .
F6 F 0.8341(8) 0.2394(9) 0.8198(7) 0.064(2) Uani 1 1 d . . .
N1 N 0.6213(8) 0.4943(6) -0.0050(5) 0.0169(14) Uani 1 1 d . . .
N2 N 0.7352(8) 0.5419(6) 0.1599(5) 0.0141(14) Uani 1 1 d . . .
C1 C 0.4337(8) 0.7148(7) -0.0779(6) 0.0135(15) Uani 1 1 d . . .
C2 C 0.4869(8) 0.6157(8) -0.1330(6) 0.0142(16) Uani 1 1 d . . .
C3 C 0.5319(10) 0.6620(8) -0.2130(7) 0.0199(18) Uani 1 1 d . . .
H3 H 0.5726 0.6152 -0.2648 0.024 Uiso 1 1 calc R . .
C4 C 0.5050(10) 0.7833(9) -0.2091(7) 0.0235(19) Uani 1 1 d . . .
H4 H 0.5234 0.8368 -0.2581 0.028 Uiso 1 1 calc R . .
C5 C 0.4432(10) 0.8170(8) -0.1276(7) 0.0228(18) Uani 1 1 d . . .
H5 H 0.4126 0.8982 -0.1078 0.027 Uiso 1 1 calc R . .
C6 C 0.4990(9) 0.4912(7) -0.1060(6) 0.0131(16) Uani 1 1 d . . .
H6 H 0.4012 0.4669 -0.0954 0.016 Uiso 1 1 calc R . .
C7 C 0.5260(10) 0.4027(8) -0.1901(6) 0.0202(18) Uani 1 1 d . . .
H7A H 0.5336 0.3237 -0.1673 0.030 Uiso 1 1 calc R . .
H7B H 0.6209 0.4253 -0.2023 0.030 Uiso 1 1 calc R . .
H7C H 0.4408 0.4019 -0.2552 0.030 Uiso 1 1 calc R . .
C8 C 0.5292(9) 0.8234(7) 0.1349(7) 0.0165(16) Uani 1 1 d . . .
C9 C 0.5140(11) 0.8534(9) 0.2341(8) 0.028(2) Uani 1 1 d . . .
H9 H 0.4289 0.8233 0.2500 0.034 Uiso 1 1 calc R . .
C10 C 0.6226(12) 0.9266(9) 0.3083(8) 0.031(2) Uani 1 1 d . . .
H10 H 0.6131 0.9456 0.3761 0.037 Uiso 1 1 calc R . .
C11 C 0.7462(12) 0.9732(9) 0.2862(8) 0.030(2) Uani 1 1 d . . .
H11 H 0.8195 1.0256 0.3377 0.036 Uiso 1 1 calc R . .
C12 C 0.7617(12) 0.9422(9) 0.1867(9) 0.030(2) Uani 1 1 d . . .
H12 H 0.8451 0.9743 0.1701 0.036 Uiso 1 1 calc R . .
C13 C 0.6563(11) 0.8655(9) 0.1137(7) 0.026(2) Uani 1 1 d . . .
H13 H 0.6703 0.8409 0.0479 0.031 Uiso 1 1 calc R . .
C14 C 0.2062(9) 0.7931(8) 0.0154(7) 0.0165(17) Uani 1 1 d . . .
C15 C 0.2054(11) 0.9146(9) 0.0163(8) 0.025(2) Uani 1 1 d . . .
H15 H 0.2983 0.9608 0.0369 0.030 Uiso 1 1 calc R . .
C16 C 0.0660(11) 0.9680(9) -0.0134(9) 0.029(2) Uani 1 1 d . . .
H16 H 0.0628 1.0515 -0.0122 0.035 Uiso 1 1 calc R . .
C17 C -0.0681(10) 0.8985(9) -0.0449(8) 0.026(2) Uani 1 1 d . . .
H17 H -0.1630 0.9353 -0.0654 0.031 Uiso 1 1 calc R . .
C18 C -0.0664(10) 0.7779(9) -0.0469(8) 0.027(2) Uani 1 1 d . . .
H18 H -0.1591 0.7312 -0.0694 0.032 Uiso 1 1 calc R . .
C19 C 0.0714(10) 0.7251(8) -0.0159(7) 0.0188(17) Uani 1 1 d . . .
H19 H 0.0738 0.6417 -0.0160 0.023 Uiso 1 1 calc R . .
C20 C 0.5968(9) 0.5243(8) 0.0872(7) 0.0148(17) Uani 1 1 d . . .
C21 C 0.7737(9) 0.4892(8) 0.0097(7) 0.0169(17) Uani 1 1 d . . .
H21 H 0.8194 0.4695 -0.0436 0.020 Uiso 1 1 calc R . .
C22 C 0.8485(10) 0.5172(8) 0.1130(7) 0.0209(18) Uani 1 1 d . . .
H22 H 0.9555 0.5197 0.1467 0.025 Uiso 1 1 calc R . .
C23 C 0.7587(9) 0.5766(8) 0.2716(7) 0.0176(17) Uani 1 1 d . . .
H23 H 0.6690 0.6224 0.2767 0.021 Uiso 1 1 calc R . .
C24 C 0.8992(10) 0.6588(10) 0.3225(8) 0.026(2) Uani 1 1 d . . .
H24A H 0.8919 0.7274 0.2838 0.038 Uiso 1 1 calc R . .
H24B H 0.9904 0.6163 0.3210 0.038 Uiso 1 1 calc R . .
H24C H 0.9059 0.6855 0.3953 0.038 Uiso 1 1 calc R . .
C25 C 0.7591(9) 0.4697(8) 0.3269(6) 0.0174(17) Uani 1 1 d . . .
C26 C 0.6395(9) 0.3798(8) 0.3017(6) 0.0169(17) Uani 1 1 d . . .
C27 C 0.6854(10) 0.2974(9) 0.3756(7) 0.024(2) Uani 1 1 d . . .
H27 H 0.6247 0.2252 0.3777 0.029 Uiso 1 1 calc R . .
C28 C 0.8305(10) 0.3345(9) 0.4456(7) 0.025(2) Uani 1 1 d . . .
H28 H 0.8892 0.2942 0.5067 0.029 Uiso 1 1 calc R . .
C29 C 0.8763(9) 0.4403(9) 0.4169(7) 0.0205(18) Uani 1 1 d . . .
H29 H 0.9733 0.4879 0.4543 0.025 Uiso 1 1 calc R . .
C30 C 0.5182(9) 0.2647(7) 0.0935(6) 0.0132(15) Uani 1 1 d . . .
C31 C 0.4026(10) 0.2165(7) 0.0060(6) 0.0151(16) Uani 1 1 d . . .
H31 H 0.2994 0.2321 -0.0008 0.018 Uiso 1 1 calc R . .
C32 C 0.4397(11) 0.1434(8) -0.0734(7) 0.0230(19) Uani 1 1 d . . .
H32 H 0.3605 0.1093 -0.1338 0.028 Uiso 1 1 calc R . .
C33 C 0.5887(11) 0.1207(8) -0.0650(7) 0.024(2) Uani 1 1 d . . .
H33 H 0.6126 0.0719 -0.1190 0.029 Uiso 1 1 calc R . .
C34 C 0.7036(10) 0.1705(8) 0.0238(7) 0.024(2) Uani 1 1 d . . .
H34 H 0.8070 0.1561 0.0304 0.029 Uiso 1 1 calc R . .
C35 C 0.6683(9) 0.2412(8) 0.1031(7) 0.0185(17) Uani 1 1 d . . .
H35 H 0.7475 0.2735 0.1642 0.022 Uiso 1 1 calc R . .
C36 C 0.3344(10) 0.2784(9) 0.2271(7) 0.0225(19) Uani 1 1 d . . .
C37 C 0.2160(11) 0.3297(9) 0.2555(8) 0.024(2) Uani 1 1 d . . .
H37 H 0.2020 0.4121 0.2539 0.029 Uiso 1 1 calc R . .
C38 C 0.1157(11) 0.2588(10) 0.2871(8) 0.031(2) Uani 1 1 d . . .
H38 H 0.0329 0.2930 0.3056 0.038 Uiso 1 1 calc R . .
C39 C 0.1389(13) 0.1424(10) 0.2906(9) 0.034(2) Uani 1 1 d . . .
H39 H 0.0741 0.0954 0.3143 0.041 Uiso 1 1 calc R . .
C40 C 0.2533(13) 0.0912(10) 0.2607(9) 0.036(2) Uani 1 1 d . . .
H40 H 0.2651 0.0084 0.2612 0.043 Uiso 1 1 calc R . .
C41 C 0.3517(11) 0.1577(8) 0.2299(8) 0.025(2) Uani 1 1 d . . .
H41 H 0.4323 0.1211 0.2103 0.030 Uiso 1 1 calc R . .
C42 C 0.728(3) 0.0485(14) 0.6534(17) 0.093(13) Uani 0.583(11) 1 d PD . .
C43 C 0.365(4) 0.132(3) 0.609(3) 0.038(10) Uiso 0.30(2) 1 d PD . .
C44 C 0.217(4) 0.137(3) 0.635(2) 0.106(15) Uiso 0.496(17) 1 d PD . .
C1' C 0.0940(11) 0.6229(12) -0.2517(9) 0.038(3) Uani 1 1 d . . .
H1' H 0.0591 0.5914 -0.1965 0.045 Uiso 1 1 calc R . .
C2' C 0.1536(11) 0.5565(11) -0.3215(8) 0.032(2) Uani 1 1 d . . .
H2' H 0.1702 0.4697 -0.3239 0.039 Uiso 1 1 calc R . .
C3' C 0.1940(13) 0.6327(11) -0.3847(9) 0.040(3) Uani 1 1 d . . .
H3' H 0.2392 0.6104 -0.4420 0.048 Uiso 1 1 calc R . .
C4' C 0.1498(14) 0.7483(11) -0.3531(9) 0.048(3) Uani 1 1 d . . .
H4' H 0.1605 0.8221 -0.3843 0.057 Uiso 1 1 calc R . .
C5' C 0.0876(12) 0.7397(12) -0.2731(10) 0.044(3) Uani 1 1 d . . .
H5' H 0.0478 0.8065 -0.2359 0.053 Uiso 1 1 calc R . .
C25' C 0.5958(12) 0.6202(10) 0.4848(8) 0.034(2) Uani 1 1 d . . .
H25' H 0.5942 0.6902 0.4462 0.041 Uiso 1 1 calc R . .
C26' C 0.4790(11) 0.5340(10) 0.4591(8) 0.030(2) Uani 1 1 d . . .
H26' H 0.3804 0.5328 0.4009 0.035 Uiso 1 1 calc R . .
C27' C 0.5226(15) 0.4498(12) 0.5264(11) 0.045(3) Uani 1 1 d . . .
H27' H 0.4614 0.3778 0.5285 0.055 Uiso 1 1 calc R . .
C28' C 0.6731(16) 0.4902(15) 0.5978(8) 0.053(4) Uani 1 1 d . . .
H28' H 0.7356 0.4494 0.6575 0.063 Uiso 1 1 calc R . .
C29' C 0.7150(12) 0.5953(13) 0.5679(8) 0.042(3) Uani 1 1 d . . .
H29' H 0.8123 0.6438 0.6017 0.051 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
Pd C20 1.962(8) . ?
Pd P1 2.317(2) . ?
Pd Cl1 2.350(2) . ?
Pd P2 2.357(2) . ?
Fe1 C4' 2.016(9) . ?
Fe1 C5 2.023(9) . ?
Fe1 C2 2.028(8) . ?
Fe1 C3' 2.028(10) . ?
Fe1 C1 2.030(8) . ?
Fe1 C4 2.031(10) . ?
Fe1 C1' 2.034(11) . ?
Fe1 C3 2.037(8) . ?
Fe1 C5' 2.045(10) . ?
Fe1 C2' 2.056(10) . ?
Fe2 C26 2.005(8) . ?
Fe2 C27 2.016(9) . ?
Fe2 C27' 2.022(11) . ?
Fe2 C28' 2.028(10) . ?
Fe2 C25' 2.030(10) . ?
Fe2 C25 2.031(8) . ?
Fe2 C26' 2.038(9) . ?
Fe2 C29' 2.045(10) . ?
Fe2 C29 2.046(8) . ?
Fe2 C28 2.049(8) . ?
Cl2 C42 1.699(18) . ?
Cl3 C42 1.672(16) . ?
Cl4 C44 1.719(19) . ?
Cl4 C43 1.778(18) . ?
Cl5 C43 1.713(19) . ?
Cl6 C44 1.740(19) . ?
P1 C1 1.804(8) . ?
P1 C8 1.825(9) . ?
P1 C14 1.833(8) . ?
P2 C26 1.794(8) . ?
P2 C36 1.814(9) . ?
P2 C30 1.817(7) . ?
P3 F1 1.593(7) . ?
P3 F3 1.593(7) . ?
P3 F2 1.599(7) . ?
P3 F6 1.601(8) . ?
P3 F5 1.605(7) . ?
P3 F4 1.625(7) . ?
N1 C20 1.343(11) . ?
N1 C21 1.364(10) . ?
N1 C6 1.473(10) . ?
N2 C20 1.345(10) . ?
N2 C22 1.400(10) . ?
N2 C23 1.465(11) . ?
C1 C5 1.424(13) . ?
C1 C2 1.455(11) . ?
C2 C3 1.425(12) . ?
C2 C6 1.500(12) . ?
C3 C4 1.403(13) . ?
C3 H3 1.0000 . ?
C4 C5 1.412(12) . ?
C4 H4 1.0000 . ?
C5 H5 1.0000 . ?
C6 C7 1.514(11) . ?
C6 H6 1.0000 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C13 1.388(13) . ?
C8 C9 1.397(12) . ?
C9 C10 1.369(13) . ?
C9 H9 0.9500 . ?
C10 C11 1.384(15) . ?
C10 H10 0.9500 . ?
C11 C12 1.404(16) . ?
C11 H11 0.9500 . ?
C12 C13 1.369(14) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.381(13) . ?
C14 C19 1.383(12) . ?
C15 C16 1.392(13) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(15) . ?
C16 H16 0.9500 . ?
C17 C18 1.371(14) . ?
C17 H17 0.9500 . ?
C18 C19 1.378(11) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C21 C22 1.350(13) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C25 1.499(12) . ?
C23 C24 1.520(12) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C29 1.431(11) . ?
C25 C26 1.433(12) . ?
C26 C27 1.419(13) . ?
C27 C28 1.407(13) . ?
C27 H27 1.0000 . ?
C28 C29 1.407(14) . ?
C28 H28 1.0000 . ?
C29 H29 1.0000 . ?
C30 C31 1.377(11) . ?
C30 C35 1.384(11) . ?
C31 C32 1.413(12) . ?
C31 H31 0.9500 . ?
C32 C33 1.375(13) . ?
C32 H32 0.9500 . ?
C33 C34 1.390(13) . ?
C33 H33 0.9500 . ?
C34 C35 1.389(12) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.381(13) . ?
C36 C41 1.388(14) . ?
C37 C38 1.417(14) . ?
C37 H37 0.9500 . ?
C38 C39 1.348(16) . ?
C38 H38 0.9500 . ?
C39 C40 1.359(15) . ?
C39 H39 0.9500 . ?
C40 C41 1.369(14) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C1' C2' 1.391(16) . ?
C1' C5' 1.391(18) . ?
C1' H1' 1.0000 . ?
C2' C3' 1.410(17) . ?
C2' H2' 1.0000 . ?
C3' C4' 1.439(18) . ?
C3' H3' 1.0000 . ?
C4' C5' 1.39(2) . ?
C4' H4' 1.0000 . ?
C5' H5' 1.0000 . ?
C25' C29' 1.365(16) . ?
C25' C26' 1.385(16) . ?
C25' H25' 1.0000 . ?
C26' C27' 1.374(18) . ?
C26' H26' 1.0000 . ?
C27' C28' 1.46(2) . ?
C27' H27' 1.0000 . ?
C28' C29' 1.40(2) . ?
C28' H28' 1.0000 . ?
C29' H29' 1.0000 . ?
