#------------------------------------------------------------------------------
#$Date: 2018-08-16 18:28:16 +0300 (Thu, 16 Aug 2018) $
#$Revision: 209810 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/09/4060954.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_4060954
loop_
_publ_author_name
'Huynh, Han Vinh'
'Neo, Tiong Cheng'
'Tan, Geok Kheng'
_publ_section_title
;
 Mixed Dicarboxylato--Bis(carbene) Complexes of Palladium(II):
 Synthesis, Structures, Trans--Cis Isomerism, and Catalytic Activity
;
_journal_coden_ASTM              ORGND7
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1298
_journal_page_last               1302
_journal_paper_doi               10.1021/om0510369
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C27.5 H24 F10 N4 O4 Pd'
_chemical_formula_weight         770.91
_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                 97.893(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.1440(7)
_cell_length_b                   24.1984(13)
_cell_length_c                   21.5159(13)
_cell_measurement_temperature    223(2)
_cell_volume                     6262.9(6)
_diffrn_ambient_temperature      223(2)
_exptl_crystal_density_diffrn    1.635
_cod_duplicate_entry             4074947
_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_original_formula_sum        'C27.50 H24 F10 N4 O4 Pd'
_cod_database_code               4060954
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 0.17435(4) 0.160339(19) 0.19144(2) 0.03016(16) Uani 1 1 d . . .
Pd2 Pd 0.64695(4) 0.332549(19) 0.73612(2) 0.03116(16) Uani 1 1 d . . .
N1 N 0.1735(4) 0.0683(2) 0.0998(3) 0.0347(13) Uani 1 1 d . . .
N2 N 0.0468(4) 0.0574(2) 0.1603(2) 0.0306(12) Uani 1 1 d . . .
N3 N 0.3094(4) 0.0803(2) 0.2745(3) 0.0315(12) Uani 1 1 d . . .
N4 N 0.1833(4) 0.1185(2) 0.3224(3) 0.0352(13) Uani 1 1 d . . .
N5 N 0.7022(4) 0.2604(2) 0.6339(3) 0.0389(14) Uani 1 1 d . . .
N6 N 0.5305(4) 0.2496(2) 0.6469(3) 0.0325(12) Uani 1 1 d . . .
N7 N 0.7204(4) 0.2452(2) 0.8298(3) 0.0358(13) Uani 1 1 d . . .
N8 N 0.5539(4) 0.2733(2) 0.8377(2) 0.0317(12) Uani 1 1 d . . .
O1 O 0.1467(4) 0.21039(19) 0.1135(2) 0.0439(12) Uani 1 1 d . . .
O2 O -0.0008(5) 0.1719(2) 0.0563(3) 0.0610(15) Uani 1 1 d . . .
O3 O 0.2203(3) 0.23347(18) 0.2397(2) 0.0377(11) Uani 1 1 d . . .
O4 O 0.0400(4) 0.2580(2) 0.2319(3) 0.0583(15) Uani 1 1 d . . .
O5 O 0.6717(4) 0.39394(19) 0.6722(2) 0.0424(12) Uani 1 1 d . . .
O6 O 0.5088(4) 0.3829(2) 0.6114(2) 0.0484(13) Uani 1 1 d . . .
O7 O 0.6575(4) 0.39507(18) 0.8034(2) 0.0401(11) Uani 1 1 d . . .
O8 O 0.8420(4) 0.3883(3) 0.8147(3) 0.0696(17) Uani 1 1 d . . .
F1 F -0.0084(7) 0.2512(3) -0.0257(3) 0.140(3) Uani 1 1 d . . .
F2 F 0.1721(6) 0.2490(3) -0.0071(3) 0.122(3) Uani 1 1 d . . .
F3 F -0.0004(5) 0.3157(2) 0.0833(3) 0.096(2) Uani 1 1 d . . .
F4 F 0.1737(5) 0.3230(2) 0.0803(3) 0.101(2) Uani 1 1 d . . .
F5 F 0.0586(6) 0.3489(3) 0.0018(4) 0.125(3) Uani 1 1 d . . .
F11 F 0.5811(4) 0.45126(19) 0.52890(19) 0.0618(12) Uani 1 1 d . . .
F12 F 0.7379(4) 0.4587(3) 0.5889(3) 0.105(2) Uani 1 1 d . . .
F13 F 0.4763(7) 0.5095(2) 0.6087(3) 0.107(2) Uani 1 1 d . . .
F14 F 0.6155(6) 0.5514(2) 0.5786(3) 0.115(3) Uani 1 1 d . . .
F15 F 0.6307(9) 0.5169(2) 0.6712(3) 0.172(5) Uani 1 1 d . . .
C1 C 0.1283(5) 0.0917(3) 0.1474(3) 0.0310(14) Uani 1 1 d . . .
C2 C 0.1206(5) 0.0184(3) 0.0824(3) 0.0375(16) Uani 1 1 d . . .
C3 C 0.1386(6) -0.0201(3) 0.0375(3) 0.0459(19) Uani 1 1 d . . .
H3A H 0.1942 -0.0151 0.0116 0.055 Uiso 1 1 calc R . .
C4 C 0.0723(7) -0.0656(3) 0.0323(4) 0.056(2) Uani 1 1 d . . .
H4A H 0.0817 -0.0925 0.0020 0.068 Uiso 1 1 calc R . .
C5 C -0.0097(7) -0.0729(3) 0.0712(4) 0.056(2) Uani 1 1 d . . .
H5A H -0.0535 -0.1051 0.0667 0.067 Uiso 1 1 calc R . .
C6 C -0.0286(6) -0.0346(3) 0.1160(4) 0.0470(18) Uani 1 1 d . . .
H6A H -0.0843 -0.0395 0.1419 0.056 Uiso 1 1 calc R . .
F6 F 0.2876(9) 0.3380(4) 0.2561(7) 0.258(7) Uani 1 1 d DU . .
C7 C 0.0391(5) 0.0116(3) 0.1206(3) 0.0332(15) Uani 1 1 d . . .
F7 F 0.1148(11) 0.3645(3) 0.2440(6) 0.219(5) Uani 1 1 d DU . .
C8 C 0.2590(6) 0.0930(3) 0.0660(3) 0.0478(19) Uani 1 1 d . . .
H8A H 0.2842 0.1276 0.0859 0.072 Uiso 1 1 calc R . .
H8B H 0.2277 0.0999 0.0228 0.072 Uiso 1 1 calc R . .
H8C H 0.3214 0.0678 0.0671 0.072 Uiso 1 1 calc R . .
F8 F 0.2511(10) 0.2895(4) 0.3616(5) 0.204(5) Uani 1 1 d DU . .
C9 C -0.0291(6) 0.0679(3) 0.2067(3) 0.0458(18) Uani 1 1 d . . .
H9A H -0.0080 0.1019 0.2290 0.069 Uiso 1 1 calc R . .
H9B H -0.0248 0.0375 0.2363 0.069 Uiso 1 1 calc R . .
H9C H -0.1046 0.0711 0.1854 0.069 Uiso 1 1 calc R . .
F9 F 0.0866(10) 0.3240(4) 0.3413(7) 0.235(6) Uani 1 1 d DU . .
C10 C 0.2240(5) 0.1163(3) 0.2671(3) 0.0305(14) Uani 1 1 d . . .
F10 F 0.2320(8) 0.3800(4) 0.3487(7) 0.254(6) Uani 1 1 d DU . .
C11 C 0.3242(6) 0.0592(3) 0.3348(3) 0.0383(16) Uani 1 1 d . . .
C12 C 0.4005(7) 0.0221(3) 0.3643(4) 0.0500(19) Uani 1 1 d . . .
H12A H 0.4560 0.0058 0.3438 0.060 Uiso 1 1 calc R . .
C13 C 0.3895(8) 0.0106(4) 0.4264(4) 0.069(3) Uani 1 1 d . . .
H13A H 0.4390 -0.0147 0.4484 0.083 Uiso 1 1 calc R . .
C14 C 0.3103(8) 0.0343(4) 0.4573(4) 0.070(3) Uani 1 1 d . . .
H14A H 0.3073 0.0253 0.4995 0.084 Uiso 1 1 calc R . .
C15 C 0.2351(7) 0.0711(4) 0.4274(4) 0.055(2) Uani 1 1 d . . .
H15A H 0.1796 0.0873 0.4479 0.067 Uiso 1 1 calc R . .
C16 C 0.2444(6) 0.0833(3) 0.3661(3) 0.0396(16) Uani 1 1 d . . .
C17 C 0.3815(6) 0.0650(3) 0.2282(3) 0.0411(17) Uani 1 1 d . . .
H17A H 0.3572 0.0840 0.1890 0.062 Uiso 1 1 calc R . .
H17B H 0.3778 0.0254 0.2214 0.062 Uiso 1 1 calc R . .
H17C H 0.4575 0.0755 0.2435 0.062 Uiso 1 1 calc R . .
C18 C 0.0926(6) 0.1534(3) 0.3369(4) 0.0469(18) Uani 1 1 d . . .
H18A H 0.0625 0.1740 0.2998 0.070 Uiso 1 1 calc R . .
H18B H 0.1202 0.1789 0.3703 0.070 Uiso 1 1 calc R . .
H18C H 0.0347 0.1305 0.3504 0.070 Uiso 1 1 calc R . .
C19 C 0.0723(6) 0.2060(3) 0.0675(3) 0.0417(17) Uani 1 1 d . . .
C20 C 0.0774(8) 0.2532(4) 0.0197(4) 0.066(2) Uani 1 1 d . . .
C21 C 0.0790(8) 0.3109(4) 0.0471(5) 0.070(3) Uani 1 1 d . . .
C22 C 0.1385(6) 0.2661(3) 0.2445(4) 0.0466(18) Uani 1 1 d . . .
C23 C 0.1805(8) 0.3232(4) 0.2707(6) 0.088(4) Uani 1 1 d D . .
C24 C 0.1948(13) 0.3257(6) 0.3353(10) 0.157(7) Uani 1 1 d DU . .
C25 C 0.6254(5) 0.2763(3) 0.6697(3) 0.0347(15) Uani 1 1 d . . .
C26 C 0.5475(5) 0.2168(3) 0.5959(3) 0.0367(15) Uani 1 1 d . . .
C27 C 0.4776(6) 0.1814(3) 0.5586(3) 0.0459(18) Uani 1 1 d . . .
H27A H 0.4027 0.1770 0.5642 0.055 Uiso 1 1 calc R . .
C28 C 0.5227(8) 0.1530(3) 0.5130(4) 0.058(2) Uani 1 1 d . . .
H28A H 0.4781 0.1280 0.4873 0.070 Uiso 1 1 calc R . .
C29 C 0.6321(8) 0.1602(4) 0.5040(4) 0.067(3) Uani 1 1 d . . .
H29A H 0.6597 0.1407 0.4716 0.081 Uiso 1 1 calc R . .
C30 C 0.7023(7) 0.1956(3) 0.5412(4) 0.056(2) Uani 1 1 d . . .
H30A H 0.7768 0.2004 0.5351 0.068 Uiso 1 1 calc R . .
C31 C 0.6573(6) 0.2235(3) 0.5879(3) 0.0429(17) Uani 1 1 d . . .
C32 C 0.4245(5) 0.2567(3) 0.6701(4) 0.0431(17) Uani 1 1 d . . .
H32A H 0.4338 0.2815 0.7059 0.065 Uiso 1 1 calc R . .
H32B H 0.3982 0.2211 0.6828 0.065 Uiso 1 1 calc R . .
H32C H 0.3707 0.2722 0.6372 0.065 Uiso 1 1 calc R . .
C33 C 0.8181(5) 0.2802(4) 0.6402(4) 0.055(2) Uani 1 1 d . . .
H33A H 0.8316 0.3055 0.6754 0.083 Uiso 1 1 calc R . .
H33B H 0.8306 0.2991 0.6020 0.083 Uiso 1 1 calc R . .
H33C H 0.8683 0.2490 0.6473 0.083 Uiso 1 1 calc R . .
C34 C 0.6390(5) 0.2785(2) 0.8035(3) 0.0309(14) Uani 1 1 d . . .
C35 C 0.6895(5) 0.2186(3) 0.8816(3) 0.0396(16) Uani 1 1 d . . .
C36 C 0.7443(6) 0.1821(3) 0.9249(4) 0.051(2) Uani 1 1 d . . .
H36A H 0.8177 0.1709 0.9226 0.062 Uiso 1 1 calc R . .
C37 C 0.6871(7) 0.1634(3) 0.9709(4) 0.060(2) Uani 1 1 d . . .
H37A H 0.7225 0.1388 1.0011 0.072 Uiso 1 1 calc R . .
C38 C 0.5771(7) 0.1795(3) 0.9748(4) 0.057(2) Uani 1 1 d . . .
H38A H 0.5398 0.1646 1.0064 0.068 Uiso 1 1 calc R . .
C39 C 0.5239(6) 0.2165(3) 0.9332(4) 0.0463(18) Uani 1 1 d . . .
H39A H 0.4511 0.2283 0.9362 0.056 Uiso 1 1 calc R . .
C40 C 0.5813(5) 0.2360(3) 0.8864(3) 0.0343(15) Uani 1 1 d . . .
C41 C 0.8278(6) 0.2377(3) 0.8073(4) 0.056(2) Uani 1 1 d . . .
H41A H 0.8305 0.2604 0.7704 0.083 Uiso 1 1 calc R . .
H41B H 0.8370 0.1992 0.7967 0.083 Uiso 1 1 calc R . .
H41C H 0.8870 0.2486 0.8399 0.083 Uiso 1 1 calc R . .
C42 C 0.4537(6) 0.3071(3) 0.8302(4) 0.0449(18) Uani 1 1 d . . .
H42A H 0.4519 0.3298 0.7928 0.067 Uiso 1 1 calc R . .
H42B H 0.4536 0.3307 0.8666 0.067 Uiso 1 1 calc R . .
H42C H 0.3888 0.2833 0.8260 0.067 Uiso 1 1 calc R . .
C43 C 0.5969(5) 0.4047(3) 0.6277(3) 0.0313(14) Uani 1 1 d . . .
C44 C 0.6269(6) 0.4550(3) 0.5890(4) 0.0495(19) Uani 1 1 d . . .
C45 C 0.5884(12) 0.5094(4) 0.6129(4) 0.085(4) Uani 1 1 d . . .
C46 C 0.7548(6) 0.4085(3) 0.8248(3) 0.0405(17) Uani 1 1 d . . .
C47 C 0.7640(7) 0.4564(4) 0.8713(4) 0.067(3) Uani 1 1 d D . .
C48 C 0.7899(15) 0.5073(10) 0.8486(10) 0.204(10) Uani 1 1 d DU . .
F16 F 0.6812(6) 0.4588(3) 0.9044(3) 0.112(2) Uani 1 1 d DU . .
F17 F 0.8664(11) 0.4527(5) 0.9152(5) 0.237(6) Uani 1 1 d DU . .
F20 F 0.8684(10) 0.5098(4) 0.8178(6) 0.251(7) Uani 1 1 d DU . .
F18 F 0.6859(11) 0.5152(4) 0.8150(6) 0.209(5) Uani 1 1 d DU . .
F19 F 0.8076(10) 0.5456(4) 0.8973(5) 0.236(6) Uani 1 1 d DU . .
C1S C 0.2348(6) -0.0883(3) 0.2931(5) 0.112(5) Uani 1 1 d G . .
C2S C 0.3400(6) -0.1070(3) 0.3177(3) 0.072(3) Uani 1 1 d G . .
H2SA H 0.3567 -0.1142 0.3609 0.087 Uiso 1 1 calc R . .
C3S C 0.4204(6) -0.1152(3) 0.2785(4) 0.092(3) Uani 1 1 d G . .
H3SA H 0.4915 -0.1279 0.2951 0.110 Uiso 1 1 calc R . .
C4S C 0.3956(10) -0.1046(3) 0.2146(4) 0.136(7) Uani 1 1 d G . .
H4SA H 0.4500 -0.1101 0.1880 0.164 Uiso 1 1 calc R . .
C5S C 0.2905(12) -0.0859(3) 0.1899(3) 0.201(14) Uani 1 1 d G . .
H5SA H 0.2737 -0.0787 0.1467 0.241 Uiso 1 1 calc R . .
C6S C 0.2100(8) -0.0777(3) 0.2292(5) 0.189(12) Uani 1 1 d G . .
H6SA H 0.1389 -0.0650 0.2125 0.227 Uiso 1 1 calc R . .
C7S C 0.1499(11) -0.0791(6) 0.3390(9) 0.166(8) Uani 1 1 d . . .
H7SA H 0.1833 -0.0889 0.3811 0.250 Uiso 1 1 calc R . .
H7SB H 0.0850 -0.1020 0.3268 0.250 Uiso 1 1 calc R . .
H7SC H 0.1280 -0.0405 0.3381 0.250 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
Pd1 C1 1.955(6) . ?
Pd1 C10 1.969(6) . ?
Pd1 O1 2.058(5) . ?
Pd1 O3 2.088(4) . ?
Pd2 C34 1.964(6) . ?
Pd2 C25 1.965(7) . ?
Pd2 O5 2.074(4) . ?
Pd2 O7 2.085(5) . ?
N1 C1 1.352(8) . ?
N1 C2 1.394(8) . ?
N1 C8 1.474(8) . ?
N2 C1 1.350(8) . ?
N2 C7 1.394(8) . ?
N2 C9 1.470(8) . ?
N3 C10 1.348(8) . ?
N3 C11 1.383(8) . ?
N3 C17 1.462(8) . ?
N4 C10 1.350(8) . ?
N4 C16 1.403(9) . ?
N4 C18 1.455(8) . ?
N5 C25 1.346(8) . ?
N5 C31 1.387(9) . ?
N5 C33 1.475(8) . ?
N6 C25 1.353(8) . ?
N6 C26 1.393(8) . ?
N6 C32 1.454(8) . ?
N7 C34 1.340(8) . ?
N7 C35 1.382(8) . ?
N7 C41 1.464(8) . ?
N8 C34 1.355(8) . ?
N8 C40 1.387(8) . ?
N8 C42 1.456(8) . ?
O1 C19 1.251(8) . ?
O2 C19 1.211(8) . ?
O3 C22 1.283(8) . ?
O4 C22 1.205(8) . ?
O5 C43 1.255(8) . ?
O6 C43 1.201(8) . ?
O7 C46 1.251(8) . ?
O8 C46 1.214(8) . ?
F1 C20 1.327(10) . ?
F2 C20 1.360(10) . ?
F3 C21 1.324(10) . ?
F4 C21 1.302(11) . ?
F5 C21 1.339(10) . ?
F11 C44 1.339(8) . ?
F12 C44 1.353(9) . ?
F13 C45 1.352(13) . ?
F14 C45 1.325(10) . ?
F15 C45 1.301(11) . ?
C2 C3 1.381(9) . ?
C2 C7 1.382(9) . ?
C3 C4 1.359(11) . ?
C4 C5 1.398(12) . ?
C5 C6 1.380(11) . ?
C6 C7 1.383(9) . ?
F6 C23 1.424(11) . ?
F7 C23 1.356(12) . ?
F8 C24 1.204(14) . ?
F9 C24 1.337(15) . ?
F10 C24 1.406(14) . ?
C11 C12 1.380(10) . ?
C11 C16 1.382(9) . ?
C12 C13 1.390(11) . ?
C13 C14 1.368(12) . ?
C14 C15 1.371(12) . ?
C15 C16 1.371(10) . ?
C19 C20 1.543(11) . ?
C20 C21 1.515(14) . ?
C22 C23 1.553(12) . ?
C23 C24 1.38(2) . ?
C26 C31 1.377(9) . ?
C26 C27 1.383(9) . ?
C27 C28 1.372(11) . ?
C28 C29 1.380(13) . ?
C29 C30 1.383(12) . ?
C30 C31 1.384(10) . ?
C35 C36 1.385(10) . ?
C35 C40 1.398(9) . ?
C36 C37 1.364(11) . ?
C37 C38 1.404(11) . ?
C38 C39 1.365(10) . ?
C39 C40 1.384(9) . ?
C43 C44 1.544(9) . ?
C44 C45 1.510(14) . ?
C46 C47 1.524(10) . ?
C47 F16 1.310(9) . ?
C47 C48 1.38(2) . ?
C47 F17 1.456(12) . ?
C48 F20 1.235(16) . ?
C48 F18 1.379(17) . ?
C48 F19 1.394(16) . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C1S C7S 1.539(17) . ?
C2S C3S 1.3900 . ?
C3S C4S 1.3900 . ?
C4S C5S 1.3900 . ?
C5S C6S 1.3900 . ?
