#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/16/4061608.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_4061608
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050421v
_journal_year                    2005
_chemical_formula_moiety         'C25 H28 Cl P Pd'
_chemical_formula_sum            'C25 H28 Cl P Pd'
_chemical_formula_weight         501.29
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5944(6)
_cell_length_b                   12.4810(8)
_cell_length_c                   19.5848(12)
_cell_measurement_temperature    298(2)
_cell_volume                     2345.2(3)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.420
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               4061608
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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 0.240408(17) 0.987809(13) 0.275107(9) 0.03803(6) Uani 1 1 d . . .
Cl1 Cl 0.37109(7) 1.11676(5) 0.33676(4) 0.05400(17) Uani 1 1 d . . .
P1 P 0.12489(6) 0.89784(5) 0.36089(3) 0.03635(14) Uani 1 1 d . . .
C1 C 0.2832(4) 1.0486(3) 0.17174(18) 0.0636(9) Uani 1 1 d D . .
H1A H 0.364(2) 1.076(2) 0.1644(16) 0.060(9) Uiso 1 1 d D . .
H1B H 0.212(3) 1.095(2) 0.1773(19) 0.101(14) Uiso 1 1 d D . .
C2 C 0.2617(4) 0.9390(2) 0.16833(14) 0.0592(7) Uani 1 1 d . . .
C3 C 0.1372(4) 0.9020(3) 0.19811(17) 0.0598(8) Uani 1 1 d D . .
H3A H 0.129(3) 0.8302(14) 0.2022(15) 0.066(9) Uiso 1 1 d D . .
H3B H 0.057(2) 0.939(2) 0.1963(14) 0.053(8) Uiso 1 1 d D . .
C4 C 0.3744(4) 0.8622(3) 0.14682(19) 0.0925(12) Uani 1 1 d . . .
H4A H 0.3681 0.8497 0.0986 0.139 Uiso 1 1 calc R . .
H4B H 0.3632 0.7957 0.1708 0.139 Uiso 1 1 calc R . .
H4C H 0.4640 0.8923 0.1574 0.139 Uiso 1 1 calc R . .
C5 C 0.1630(2) 0.75378(19) 0.35879(13) 0.0415(6) Uani 1 1 d . . .
C6 C 0.2764(3) 0.71914(19) 0.32071(14) 0.0507(6) Uani 1 1 d . . .
H6A H 0.3294 0.7688 0.2966 0.061 Uiso 1 1 calc R . .
C7 C 0.3119(3) 0.6108(2) 0.31818(18) 0.0674(9) Uani 1 1 d . . .
H7A H 0.3869 0.5882 0.2917 0.081 Uiso 1 1 calc R . .
C8 C 0.2360(3) 0.5381(2) 0.35479(19) 0.0719(9) Uani 1 1 d . . .
H8A H 0.2601 0.4659 0.3536 0.086 Uiso 1 1 calc R . .
C9 C 0.1242(3) 0.5710(2) 0.39331(18) 0.0654(8) Uani 1 1 d . . .
H9A H 0.0733 0.5212 0.4183 0.079 Uiso 1 1 calc R . .
C10 C 0.0874(3) 0.6781(2) 0.39502(15) 0.0532(7) Uani 1 1 d . . .
H10A H 0.0109 0.6996 0.4208 0.064 Uiso 1 1 calc R . .
C11 C -0.0646(2) 0.90547(19) 0.34699(12) 0.0382(5) Uani 1 1 d . . .
C12 C -0.1266(3) 0.8256(2) 0.30717(14) 0.0488(6) Uani 1 1 d . . .
H12A H -0.0713 0.7708 0.2898 0.059 Uiso 1 1 calc R . .
C13 C -0.2684(3) 0.8259(2) 0.29280(15) 0.0587(7) Uani 1 1 d . . .
H13A H -0.3072 0.7718 0.2663 0.070 Uiso 1 1 calc R . .
C14 C -0.3509(3) 0.9064(2) 0.31798(17) 0.0653(9) Uani 1 1 d . . .
H14A H -0.4463 0.9062 0.3096 0.078 Uiso 1 1 calc R . .
C15 C -0.2920(3) 0.9875(2) 0.35569(16) 0.0561(7) Uani 1 1 d . . .
H15A H -0.3493 1.0415 0.3726 0.067 Uiso 1 1 calc R . .
C16 C -0.1487(2) 0.9917(2) 0.36968(13) 0.0442(6) Uani 1 1 d . . .
C17 C -0.0965(2) 1.0881(2) 0.40573(14) 0.0423(6) Uani 1 1 d . . .
C18 C -0.1526(3) 1.1189(2) 0.46851(15) 0.0602(8) Uani 1 1 d . . .
H18A H -0.2210 1.0768 0.4888 0.072 Uiso 1 1 calc R . .
C19 C -0.1078(3) 1.2115(3) 0.50101(18) 0.0688(9) Uani 1 1 d . . .
H19A H -0.1464 1.2311 0.5427 0.083 Uiso 1 1 calc R . .
C20 C -0.0069(3) 1.2737(3) 0.47186(18) 0.0695(10) Uani 1 1 d . . .
H20A H 0.0237 1.3354 0.4939 0.083 Uiso 1 1 calc R . .
C21 C 0.0494(3) 1.2449(2) 0.40956(18) 0.0607(8) Uani 1 1 d . . .
H21A H 0.1176 1.2874 0.3895 0.073 Uiso 1 1 calc R . .
C22 C 0.0043(3) 1.1530(2) 0.37723(15) 0.0483(6) Uani 1 1 d . . .
H22A H 0.0427 1.1344 0.3353 0.058 Uiso 1 1 calc R . .
C23 C 0.1609(3) 0.9350(2) 0.45034(13) 0.0473(7) Uani 1 1 d . . .
H23A H 0.1516 1.0131 0.4533 0.057 Uiso 1 1 calc R . .
C24 C 0.3119(3) 0.9085(3) 0.46798(16) 0.0683(10) Uani 1 1 d . . .
H24A H 0.3299 0.9273 0.5147 0.102 Uiso 1 1 calc R . .
H24B H 0.3731 0.9484 0.4387 0.102 Uiso 1 1 calc R . .
H24C H 0.3278 0.8332 0.4617 0.102 Uiso 1 1 calc R . .
C25 C 0.0613(4) 0.8877(3) 0.50312(15) 0.0718(9) Uani 1 1 d . . .
H25A H 0.0880 0.9113 0.5479 0.108 Uiso 1 1 calc R . .
H25B H 0.0653 0.8109 0.5011 0.108 Uiso 1 1 calc R . .
H25C H -0.0320 0.9112 0.4936 0.108 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 C3 2.098(3) . ?
Pd1 C2 2.188(3) . ?
Pd1 C1 2.201(3) . ?
Pd1 P1 2.3047(7) . ?
Pd1 Cl1 2.3707(7) . ?
P1 C5 1.835(2) . ?
P1 C11 1.841(2) . ?
P1 C23 1.845(3) . ?
C1 C2 1.385(4) . ?
C2 C3 1.408(5) . ?
C2 C4 1.506(5) . ?
C5 C10 1.387(4) . ?
C5 C6 1.388(3) . ?
C6 C7 1.395(3) . ?
C7 C8 1.368(4) . ?
C8 C9 1.374(4) . ?
C9 C10 1.382(4) . ?
C11 C12 1.398(3) . ?
C11 C16 1.416(3) . ?
C12 C13 1.390(3) . ?
C13 C14 1.370(4) . ?
C14 C15 1.374(4) . ?
C15 C16 1.404(3) . ?
C16 C17 1.482(3) . ?
C17 C22 1.380(3) . ?
C17 C18 1.396(4) . ?
C18 C19 1.387(4) . ?
C19 C20 1.366(4) . ?
C20 C21 1.382(4) . ?
C21 C22 1.380(4) . ?
C23 C24 1.526(4) . ?
C23 C25 1.526(4) . ?
