#------------------------------------------------------------------------------
#$Date: 2018-08-18 15:01:44 +0300 (Sat, 18 Aug 2018) $
#$Revision: 209904 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/09/4060945.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_4060945
loop_
_publ_author_name
'Albéniz, Ana C.'
'Espinet, Pablo'
'Pérez-Mateo, Alberto'
'Nova, Ainara'
'Ujaque, Gregori'
_publ_section_title
;
 Formation of a Vinyliminium Palladium Complex by C--C Coupling in
 Vinylcarbene Palladium Aryl Complexes
;
_journal_coden_ASTM              ORGND7
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1293
_journal_page_last               1297
_journal_paper_doi               10.1021/om051028s
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C37 H32 Br F5 N P Pd'
_chemical_formula_weight         802.92
_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                 114.285(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.564(19)
_cell_length_b                   13.982(10)
_cell_length_c                   22.082(17)
_cell_measurement_temperature    298(2)
_cell_volume                     6913(9)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.543
_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      'C 2/c'
_cod_database_code               4060945
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
Pd1 Pd 0.18749(2) -0.01851(4) 0.05797(2) 0.03966(17) Uani 1 1 d . . .
Br1 Br 0.22763(4) -0.16414(5) 0.12633(4) 0.0621(2) Uani 1 1 d . . .
P1 P 0.20210(8) 0.06784(13) 0.15339(8) 0.0416(4) Uani 1 1 d . . .
C21 C 0.1460(3) 0.0926(5) -0.0027(3) 0.0405(16) Uani 1 1 d . . .
C1 C 0.1834(3) -0.0986(5) -0.0202(3) 0.0418(16) Uani 1 1 d . . .
C2 C 0.2389(3) -0.1091(6) -0.0295(4) 0.0478(19) Uani 1 1 d . . .
C3 C 0.2878(3) -0.0595(5) 0.0065(4) 0.0460(18) Uani 1 1 d . . .
C4 C 0.3467(3) -0.0662(5) 0.0073(3) 0.0457(17) Uani 1 1 d . . .
C5 C 0.3577(3) -0.1151(5) -0.0403(4) 0.0580(19) Uani 1 1 d . . .
H5 H 0.3261 -0.1411 -0.0766 0.070 Uiso 1 1 calc R . .
C6 C 0.4158(4) -0.1258(6) -0.0344(4) 0.070(2) Uani 1 1 d . . .
H6 H 0.4232 -0.1590 -0.0668 0.084 Uiso 1 1 calc R . .
C7 C 0.4612(4) -0.0882(6) 0.0181(5) 0.080(3) Uani 1 1 d . . .
H7 H 0.5002 -0.0983 0.0228 0.096 Uiso 1 1 calc R . .
C8 C 0.4516(4) -0.0357(7) 0.0646(5) 0.089(3) Uani 1 1 d . . .
H8 H 0.4834 -0.0072 0.0993 0.107 Uiso 1 1 calc R . .
C9 C 0.3941(3) -0.0250(6) 0.0595(4) 0.069(2) Uani 1 1 d . . .
H9 H 0.3872 0.0101 0.0914 0.082 Uiso 1 1 calc R . .
N1 N 0.1373(2) -0.1494(4) -0.0571(3) 0.0490(14) Uani 1 1 d . . .
C10 C 0.0822(3) -0.1457(6) -0.0469(4) 0.063(2) Uani 1 1 d . . .
H10A H 0.0887 -0.1060 -0.0085 0.075 Uiso 1 1 calc R . .
H10B H 0.0726 -0.2097 -0.0374 0.075 Uiso 1 1 calc R . .
C11 C 0.0299(4) -0.1066(9) -0.1061(4) 0.117(4) Uani 1 1 d . . .
H11A H 0.0401 -0.0451 -0.1178 0.175 Uiso 1 1 calc R . .
H11B H -0.0040 -0.1002 -0.0952 0.175 Uiso 1 1 calc R . .
H11C H 0.0202 -0.1495 -0.1430 0.175 Uiso 1 1 calc R . .
C12 C 0.1369(4) -0.2244(6) -0.1053(4) 0.070(2) Uani 1 1 d . . .
H12A H 0.1748 -0.2579 -0.0878 0.084 Uiso 1 1 calc R . .
H12B H 0.1057 -0.2705 -0.1108 0.084 Uiso 1 1 calc R . .
C13 C 0.1267(4) -0.1835(7) -0.1701(4) 0.102(3) Uani 1 1 d . . .
H13A H 0.0944 -0.1383 -0.1828 0.154 Uiso 1 1 calc R . .
H13B H 0.1166 -0.2336 -0.2026 0.154 Uiso 1 1 calc R . .
H13C H 0.1623 -0.1517 -0.1673 0.154 Uiso 1 1 calc R . .
C22 C 0.1705(3) 0.1511(5) -0.0342(3) 0.0422(16) Uani 1 1 d . . .
C23 C 0.1412(3) 0.2267(5) -0.0737(3) 0.0534(19) Uani 1 1 d . . .
C24 C 0.0837(4) 0.2435(5) -0.0853(4) 0.063(2) Uani 1 1 d . . .
C25 C 0.0566(3) 0.1889(6) -0.0553(4) 0.061(2) Uani 1 1 d . . .
C26 C 0.0884(3) 0.1138(5) -0.0155(3) 0.0524(18) Uani 1 1 d . . .
F22 F 0.22863(16) 0.1387(3) -0.02458(18) 0.0606(11) Uani 1 1 d . . .
F23 F 0.1687(2) 0.2811(3) -0.1024(2) 0.0845(14) Uani 1 1 d . . .
F24 F 0.0537(2) 0.3151(3) -0.1256(2) 0.0973(16) Uani 1 1 d . . .
F25 F -0.00001(19) 0.2056(4) -0.0650(3) 0.0970(16) Uani 1 1 d . . .
F26 F 0.05832(17) 0.0626(3) 0.0133(2) 0.0730(12) Uani 1 1 d . . .
C31 C 0.1712(3) 0.0064(4) 0.2047(3) 0.0417(16) Uani 1 1 d . . .
C32 C 0.2036(3) -0.0097(6) 0.2714(3) 0.064(2) Uani 1 1 d . . .
H32 H 0.2430 0.0109 0.2922 0.077 Uiso 1 1 calc R . .
C33 C 0.1771(4) -0.0570(7) 0.3072(4) 0.082(3) Uani 1 1 d . . .
H33 H 0.1991 -0.0696 0.3521 0.098 Uiso 1 1 calc R . .
C34 C 0.1185(5) -0.0856(6) 0.2769(5) 0.082(3) Uani 1 1 d . . .
H34 H 0.1005 -0.1152 0.3017 0.099 Uiso 1 1 calc R . .
C35 C 0.0871(4) -0.0707(6) 0.2113(4) 0.074(2) Uani 1 1 d . . .
H35 H 0.0475 -0.0908 0.1906 0.089 Uiso 1 1 calc R . .
C36 C 0.1136(3) -0.0258(6) 0.1747(4) 0.063(2) Uani 1 1 d . . .
H36 H 0.0922 -0.0172 0.1292 0.075 Uiso 1 1 calc R . .
C41 C 0.1704(3) 0.1882(5) 0.1426(3) 0.0423(16) Uani 1 1 d . . .
C42 C 0.1909(3) 0.2555(5) 0.1106(3) 0.0518(18) Uani 1 1 d . . .
H42 H 0.2195 0.2383 0.0950 0.062 Uiso 1 1 calc R . .
C43 C 0.1695(4) 0.3465(6) 0.1019(4) 0.064(2) Uani 1 1 d . . .
H43 H 0.1839 0.3912 0.0808 0.077 Uiso 1 1 calc R . .
C44 C 0.1277(4) 0.3728(6) 0.1234(4) 0.083(3) Uani 1 1 d . . .
H44 H 0.1133 0.4352 0.1171 0.100 Uiso 1 1 calc R . .
C45 C 0.1066(4) 0.3075(7) 0.1546(5) 0.089(3) Uani 1 1 d . . .
H45 H 0.0776 0.3255 0.1692 0.106 Uiso 1 1 calc R . .
C46 C 0.1282(3) 0.2152(5) 0.1647(4) 0.064(2) Uani 1 1 d . . .
H46 H 0.1141 0.1714 0.1865 0.077 Uiso 1 1 calc R . .
C51 C 0.2804(3) 0.0911(5) 0.2066(3) 0.0473(17) Uani 1 1 d . . .
C52 C 0.2968(3) 0.1658(5) 0.2507(3) 0.065(2) Uani 1 1 d . . .
H52 H 0.2676 0.2040 0.2550 0.078 Uiso 1 1 calc R . .
C53 C 0.3558(4) 0.1846(6) 0.2885(4) 0.083(3) Uani 1 1 d . . .
H53 H 0.3664 0.2354 0.3183 0.099 Uiso 1 1 calc R . .
C54 C 0.3994(4) 0.1294(8) 0.2828(4) 0.085(3) Uani 1 1 d . . .
H54 H 0.4394 0.1429 0.3086 0.102 Uiso 1 1 calc R . .
C55 C 0.3843(4) 0.0549(7) 0.2397(4) 0.084(3) Uani 1 1 d . . .
H55 H 0.4138 0.0169 0.2358 0.101 Uiso 1 1 calc R . .
C56 C 0.3242(3) 0.0358(6) 0.2011(3) 0.063(2) Uani 1 1 d . . .
H56 H 0.3137 -0.0150 0.1713 0.075 Uiso 1 1 calc R . .
H2 H 0.239(2) -0.145(4) -0.059(3) 0.029(18) Uiso 1 1 d . . .
H3 H 0.286(2) -0.020(4) 0.034(2) 0.013(14) Uiso 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 2.025(6) . ?
Pd1 C21 2.031(6) . ?
Pd1 P1 2.324(2) . ?
Pd1 Br1 2.4844(16) . ?
P1 C31 1.818(6) . ?
P1 C51 1.824(7) . ?
P1 C41 1.828(7) . ?
C21 C26 1.356(9) . ?
C21 C22 1.365(8) . ?
C1 N1 1.300(8) . ?
C1 C2 1.467(9) . ?
C2 C3 1.330(10) . ?
C3 C4 1.443(9) . ?
C4 C5 1.371(9) . ?
C4 C9 1.382(9) . ?
C5 C6 1.386(9) . ?
C6 C7 1.343(10) . ?
C7 C8 1.360(11) . ?
C8 C9 1.378(11) . ?
N1 C10 1.461(8) . ?
N1 C12 1.491(9) . ?
C10 C11 1.510(10) . ?
C12 C13 1.463(10) . ?
C22 F22 1.365(7) . ?
C22 C23 1.371(9) . ?
C23 F23 1.337(8) . ?
C23 C24 1.349(10) . ?
C24 F24 1.342(8) . ?
C24 C25 1.353(10) . ?
C25 F25 1.337(8) . ?
C25 C26 1.385(10) . ?
C26 F26 1.361(8) . ?
C31 C36 1.368(9) . ?
C31 C32 1.373(8) . ?
C32 C33 1.383(10) . ?
C33 C34 1.374(11) . ?
C34 C35 1.349(10) . ?
C35 C36 1.380(10) . ?
C41 C46 1.369(9) . ?
C41 C42 1.390(9) . ?
C42 C43 1.360(10) . ?
C43 C44 1.349(11) . ?
C44 C45 1.367(11) . ?
C45 C46 1.377(10) . ?
C51 C56 1.369(9) . ?
C51 C52 1.371(9) . ?
C52 C53 1.368(10) . ?
C53 C54 1.367(12) . ?
C54 C55 1.357(12) . ?
C55 C56 1.395(10) . ?
