#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/26/4062695.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_4062695
loop_
_publ_author_name
'Weng, Zhiqiang'
'Teo, Shihui'
'Koh, Lip Lin'
'Hor, T. S. Andy'
_publ_section_title
;
 Efficient Suzuki-coupling of aryl chlorides catalyzed by Palladium(0)
with P,N-heteroligand and isolation of unsaturated intermediates
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0494770
_journal_year                    2004
_chemical_formula_sum            'C50 H64 Fe2 N2 P2 Pd'
_chemical_formula_weight         973.07
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                107.168(11)
_cell_angle_beta                 93.342(12)
_cell_angle_gamma                91.761(12)
_cell_formula_units_Z            1
_cell_length_a                   8.304(5)
_cell_length_b                   11.806(7)
_cell_length_c                   12.260(7)
_cell_measurement_temperature    295(2)
_cell_volume                     1145.0(12)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.411
_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               4062695
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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
Pd1 Pd 0.5000 1.0000 0.0000 0.0462(2) Uani 1 2 d S . .
Fe1 Fe 0.29758(10) 1.05221(7) 0.32577(6) 0.0449(3) Uani 1 1 d . . .
P1 P 0.39862(18) 0.85065(12) 0.06327(12) 0.0406(4) Uani 1 1 d . . .
N1 N 0.0996(7) 1.3009(5) 0.5541(5) 0.0686(16) Uani 1 1 d . . .
C1 C 0.1537(9) 1.2903(5) 0.4581(5) 0.0609(17) Uani 1 1 d . . .
H1 H 0.0997 1.3247 0.4082 0.073 Uiso 1 1 calc R . .
C2 C -0.0450(8) 1.3608(5) 0.5824(6) 0.0571(16) Uani 1 1 d . . .
C3 C -0.0578(11) 1.4262(6) 0.6945(6) 0.078(2) Uani 1 1 d . . .
H3 H 0.0282 1.4304 0.7479 0.094 Uiso 1 1 calc R . .
C4 C -0.1926(10) 1.4847(6) 0.7291(7) 0.073(2) Uani 1 1 d . . .
H4 H -0.1956 1.5323 0.8043 0.088 Uiso 1 1 calc R . .
C5 C -0.3254(11) 1.4735(6) 0.6527(8) 0.082(2) Uani 1 1 d . . .
H5 H -0.4202 1.5098 0.6768 0.098 Uiso 1 1 calc R . .
C6 C -0.3153(10) 1.4083(7) 0.5414(8) 0.086(2) Uani 1 1 d . . .
H6 H -0.4036 1.4010 0.4891 0.104 Uiso 1 1 calc R . .
C7 C -0.1772(10) 1.3536(6) 0.5059(7) 0.080(2) Uani 1 1 d . . .
H7 H -0.1717 1.3108 0.4293 0.096 Uiso 1 1 calc R . .
C8 C 0.2979(8) 1.2262(5) 0.4221(5) 0.0513(15) Uani 1 1 d . . .
C9 C 0.3864(9) 1.1609(6) 0.4828(5) 0.0640(19) Uani 1 1 d . . .
H9 H 0.3630 1.1519 0.5573 0.077 Uiso 1 1 calc R . .
C10 C 0.5139(8) 1.1105(6) 0.4165(5) 0.0578(16) Uani 1 1 d . . .
H10 H 0.5930 1.0593 0.4377 0.069 Uiso 1 1 calc R . .
C11 C 0.5116(8) 1.1447(5) 0.3173(5) 0.0598(17) Uani 1 1 d . . .
H11 H 0.5874 1.1225 0.2570 0.072 Uiso 1 1 calc R . .
C12 C 0.3728(7) 1.2140(5) 0.3173(5) 0.0505(15) Uani 1 1 d . . .
H12 H 0.3385 1.2500 0.2578 0.061 Uiso 1 1 calc R . .
C13 C 0.2737(7) 0.9027(5) 0.1854(4) 0.0405(12) Uani 1 1 d . . .
C14 C 0.2624(7) 0.8721(5) 0.2906(5) 0.0457(14) Uani 1 1 d . . .
H14 H 0.3341 0.8202 0.3177 0.055 Uiso 1 1 calc R . .
C15 C 0.1312(9) 0.9300(6) 0.3481(6) 0.0648(19) Uani 1 1 d . . .
H15 H 0.0960 0.9250 0.4216 0.078 Uiso 1 1 calc R . .
C16 C 0.0630(8) 0.9991(6) 0.2825(6) 0.0657(19) Uani 1 1 d . . .
H16 H -0.0292 1.0493 0.3022 0.079 Uiso 1 1 calc R . .
C17 C 0.1494(7) 0.9833(5) 0.1834(5) 0.0519(15) Uani 1 1 d . . .
H17 H 0.1270 1.0208 0.1230 0.062 Uiso 1 1 calc R . .
C18 C 0.2463(7) 0.7380(5) -0.0386(5) 0.0489(14) Uani 1 1 d . . .
C19 C 0.1257(8) 0.8102(6) -0.0876(5) 0.0672(19) Uani 1 1 d . . .
H19A H 0.0556 0.7572 -0.1471 0.101 Uiso 1 1 calc R . .
H19B H 0.1839 0.8639 -0.1184 0.101 Uiso 1 1 calc R . .
H19C H 0.0625 0.8546 -0.0278 0.101 Uiso 1 1 calc R . .
C20 C 0.3290(9) 0.6600(5) -0.1399(5) 0.0680(19) Uani 1 1 d . . .
H20A H 0.4014 0.6101 -0.1138 0.102 Uiso 1 1 calc R . .
H20B H 0.3887 0.7093 -0.1748 0.102 Uiso 1 1 calc R . .
H20C H 0.2489 0.6115 -0.1950 0.102 Uiso 1 1 calc R . .
C21 C 0.1536(8) 0.6598(6) 0.0176(6) 0.0667(19) Uani 1 1 d . . .
H21A H 0.0773 0.6079 -0.0380 0.100 Uiso 1 1 calc R . .
H21B H 0.0972 0.7088 0.0790 0.100 Uiso 1 1 calc R . .
H21C H 0.2277 0.6135 0.0472 0.100 Uiso 1 1 calc R . .
C22 C 0.5714(7) 0.7706(5) 0.1100(5) 0.0502(15) Uani 1 1 d . . .
C23 C 0.6874(8) 0.7378(7) 0.0140(6) 0.073(2) Uani 1 1 d . . .
H23A H 0.7824 0.7064 0.0402 0.110 Uiso 1 1 calc R . .
H23B H 0.7173 0.8073 -0.0070 0.110 Uiso 1 1 calc R . .
H23C H 0.6352 0.6792 -0.0512 0.110 Uiso 1 1 calc R . .
C24 C 0.5283(9) 0.6604(5) 0.1453(6) 0.071(2) Uani 1 1 d . . .
H24A H 0.4804 0.5994 0.0801 0.106 Uiso 1 1 calc R . .
H24B H 0.4530 0.6799 0.2037 0.106 Uiso 1 1 calc R . .
H24C H 0.6243 0.6326 0.1742 0.106 Uiso 1 1 calc R . .
C25 C 0.6653(8) 0.8628(6) 0.2097(5) 0.0613(17) Uani 1 1 d . . .
H25A H 0.7573 0.8276 0.2351 0.092 Uiso 1 1 calc R . .
H25B H 0.5966 0.8899 0.2716 0.092 Uiso 1 1 calc R . .
H25C H 0.7009 0.9288 0.1851 0.092 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 P1 2.2829(16) . ?
Pd1 P1 2.2829(16) 2_675 ?
Fe1 C17 2.018(6) . ?
Fe1 C16 2.019(7) . ?
Fe1 C12 2.025(5) . ?
Fe1 C10 2.044(7) . ?
Fe1 C8 2.045(6) . ?
Fe1 C14 2.049(6) . ?
Fe1 C9 2.053(6) . ?
Fe1 C15 2.054(6) . ?
Fe1 C13 2.064(5) . ?
Fe1 C11 2.081(6) . ?
P1 C13 1.837(5) . ?
P1 C22 1.894(6) . ?
P1 C18 1.913(6) . ?
N1 C1 1.258(7) . ?
N1 C2 1.421(8) . ?
C1 C8 1.456(8) . ?
C2 C3 1.375(9) . ?
C2 C7 1.385(10) . ?
C3 C4 1.357(10) . ?
C4 C5 1.381(11) . ?
C5 C6 1.363(10) . ?
C6 C7 1.363(10) . ?
C8 C9 1.414(9) . ?
C8 C12 1.431(8) . ?
C9 C10 1.410(9) . ?
C10 C11 1.390(9) . ?
C11 C12 1.434(9) . ?
C13 C17 1.429(8) . ?
C13 C14 1.446(7) . ?
C14 C15 1.416(8) . ?
C15 C16 1.413(11) . ?
C16 C17 1.415(9) . ?
C18 C21 1.520(8) . ?
C18 C20 1.525(8) . ?
C18 C19 1.542(8) . ?
C22 C24 1.527(8) . ?
C22 C25 1.529(8) . ?
C22 C23 1.532(8) . ?
