#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:28:52 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178513 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/16/4061607.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_4061607
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050421v
_journal_year                    2005
_chemical_formula_moiety         'C23 H24 Cl O P Pd'
_chemical_formula_sum            'C23 H24 Cl O P Pd'
_chemical_formula_weight         489.24
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.530(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4910(10)
_cell_length_b                   14.3370(10)
_cell_length_c                   16.2480(10)
_cell_measurement_temperature    293(2)
_cell_volume                     2158.2(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.506
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4061607
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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 0.19831(4) 0.84000(2) 0.55759(2) 0.04072(10) Uani 1 1 d . . .
P1 P 0.21672(15) 0.71163(8) 0.47878(9) 0.0394(3) Uani 1 1 d . . .
Cl1 Cl 0.00883(17) 0.77609(11) 0.61406(11) 0.0613(4) Uani 1 1 d . . .
O1 O 0.0641(4) 0.6776(3) 0.4219(3) 0.0529(9) Uani 1 1 d . . .
C11 C 0.2195(8) 0.9753(4) 0.6211(4) 0.0584(15) Uani 1 1 d . . .
H11A H 0.1305 1.0065 0.6250 0.070 Uiso 1 1 calc R . .
H11B H 0.2950 0.9807 0.6718 0.070 Uiso 1 1 calc R . .
C12 C 0.2618(6) 0.9829(3) 0.5452(4) 0.0485(12) Uani 1 1 d . . .
C13 C 0.3687(7) 0.9205(4) 0.5317(4) 0.0563(14) Uani 1 1 d . . .
H13A H 0.4579 0.9199 0.5742 0.068 Uiso 1 1 calc R . .
H13B H 0.3837 0.9170 0.4746 0.068 Uiso 1 1 calc R . .
C14 C 0.1796(8) 1.0413(5) 0.4743(5) 0.074(2) Uani 1 1 d . . .
H14A H 0.2248 1.0374 0.4270 0.111 Uiso 1 1 calc R . .
H14B H 0.1791 1.1051 0.4923 0.111 Uiso 1 1 calc R . .
H14C H 0.0821 1.0190 0.4581 0.111 Uiso 1 1 calc R . .
C15 C -0.0485(7) 0.7411(5) 0.3888(5) 0.0705(19) Uani 1 1 d . . .
H15A H -0.1300 0.7074 0.3573 0.106 Uiso 1 1 calc R . .
H15B H -0.0154 0.7848 0.3525 0.106 Uiso 1 1 calc R . .
H15C H -0.0762 0.7740 0.4343 0.106 Uiso 1 1 calc R . .
C16 C 0.3258(6) 0.7187(3) 0.4003(3) 0.0414(11) Uani 1 1 d . . .
C17 C 0.2954(7) 0.7900(4) 0.3412(4) 0.0514(13) Uani 1 1 d . . .
H17 H 0.2277 0.8351 0.3467 0.062 Uiso 1 1 calc R . .
C18 C 0.3639(7) 0.7951(5) 0.2741(4) 0.0570(14) Uani 1 1 d . . .
H18 H 0.3410 0.8427 0.2346 0.068 Uiso 1 1 calc R . .
C19 C 0.4654(7) 0.7296(5) 0.2664(4) 0.0607(15) Uani 1 1 d . . .
H19 H 0.5109 0.7321 0.2212 0.073 Uiso 1 1 calc R . .
C110 C 0.4996(7) 0.6606(5) 0.3257(4) 0.0603(16) Uani 1 1 d . . .
H110 H 0.5707 0.6174 0.3213 0.072 Uiso 1 1 calc R . .
C111 C 0.4306(6) 0.6543(4) 0.3914(4) 0.0493(12) Uani 1 1 d . . .
H111 H 0.4543 0.6062 0.4304 0.059 Uiso 1 1 calc R . .
C112 C 0.2742(5) 0.6029(4) 0.5330(3) 0.0427(10) Uani 1 1 d . . .
C113 C 0.2169(7) 0.5200(4) 0.4947(4) 0.0551(14) Uani 1 1 d . . .
H113 H 0.1520 0.5220 0.4429 0.066 Uiso 1 1 calc R . .
C114 C 0.2556(7) 0.4342(4) 0.5332(5) 0.0623(17) Uani 1 1 d . . .
H114 H 0.2162 0.3793 0.5075 0.075 Uiso 1 1 calc R . .
C115 C 0.3512(9) 0.4313(4) 0.6084(5) 0.076(2) Uani 1 1 d . . .
H115 H 0.3772 0.3742 0.6344 0.092 Uiso 1 1 calc R . .
C116 C 0.4106(8) 0.5131(5) 0.6468(4) 0.0661(17) Uani 1 1 d . . .
H116 H 0.4766 0.5099 0.6982 0.079 Uiso 1 1 calc R . .
C117 C 0.3732(5) 0.5996(4) 0.6098(3) 0.0458(10) Uani 1 1 d . . .
C118 C 0.4445(6) 0.6842(4) 0.6536(3) 0.0465(12) Uani 1 1 d . . .
C119 C 0.3892(7) 0.7287(4) 0.7160(4) 0.0598(15) Uani 1 1 d . . .
H119 H 0.3026 0.7075 0.7272 0.072 Uiso 1 1 calc R . .
C120 C 0.4578(8) 0.8028(5) 0.7616(4) 0.0727(19) Uani 1 1 d . . .
H120 H 0.4177 0.8314 0.8025 0.087 Uiso 1 1 calc R . .
C121 C 0.5859(8) 0.8339(6) 0.7460(5) 0.077(2) Uani 1 1 d . . .
H121 H 0.6334 0.8839 0.7765 0.092 Uiso 1 1 calc R . .
C122 C 0.6452(8) 0.7908(6) 0.6846(5) 0.075(2) Uani 1 1 d . . .
H122 H 0.7328 0.8114 0.6745 0.090 Uiso 1 1 calc R . .
C123 C 0.5732(7) 0.7174(4) 0.6388(4) 0.0614(16) Uani 1 1 d . . .
H123 H 0.6123 0.6897 0.5970 0.074 Uiso 1 1 calc R . .
Pd2 Pd 0.73334(4) 0.60391(2) 1.04298(3) 0.04283(11) Uani 1 1 d . . .
P2 P 0.73574(14) 0.48724(8) 0.94814(8) 0.0389(3) Uani 1 1 d . . .
Cl2 Cl 0.57042(18) 0.52766(11) 1.11253(11) 0.0627(4) Uani 1 1 d . . .
O2 O 0.5835(4) 0.4708(3) 0.8821(3) 0.0599(11) Uani 1 1 d . . .
C21 C 0.7722(9) 0.7261(4) 1.1241(5) 0.075(2) Uani 1 1 d . . .
H21A H 0.6898 0.7508 1.1433 0.090 Uiso 1 1 calc R . .
H21B H 0.8608 0.7264 1.1671 0.090 Uiso 1 1 calc R . .
C22 C 0.7837(7) 0.7508(4) 1.0434(5) 0.0584(15) Uani 1 1 d . . .
C23 C 0.8829(7) 0.6978(4) 1.0094(5) 0.0591(16) Uani 1 1 d . . .
H23A H 0.9808 0.6948 1.0429 0.071 Uiso 1 1 calc R . .
H23B H 0.8783 0.7053 0.9496 0.071 Uiso 1 1 calc R . .
C24 C 0.6792(9) 0.8140(5) 0.9893(7) 0.096(3) Uani 1 1 d . . .
H24A H 0.7060 0.8221 0.9361 0.143 Uiso 1 1 calc R . .
H24B H 0.6796 0.8734 1.0166 0.143 Uiso 1 1 calc R . .
H24C H 0.5842 0.7874 0.9803 0.143 Uiso 1 1 calc R . .
C25 C 0.4574(7) 0.5199(6) 0.8885(5) 0.074(2) Uani 1 1 d . . .
H25A H 0.3786 0.5002 0.8443 0.111 Uiso 1 1 calc R . .
H25B H 0.4730 0.5856 0.8833 0.111 Uiso 1 1 calc R . .
H25C H 0.4348 0.5074 0.9422 0.111 Uiso 1 1 calc R . .
C26 C 0.8493(6) 0.4960(3) 0.8726(3) 0.0411(10) Uani 1 1 d . . .
C27 C 0.8319(7) 0.5733(4) 0.8175(4) 0.0517(13) Uani 1 1 d . . .
H27 H 0.7640 0.6187 0.8217 0.062 Uiso 1 1 calc R . .
C28 C 0.9128(7) 0.5826(4) 0.7582(4) 0.0583(15) Uani 1 1 d . . .
H28 H 0.8972 0.6330 0.7213 0.070 Uiso 1 1 calc R . .
C29 C 1.0176(7) 0.5179(5) 0.7523(4) 0.0590(15) Uani 1 1 d . . .
H29 H 1.0764 0.5264 0.7140 0.071 Uiso 1 1 calc R . .
C210 C 1.0346(7) 0.4412(4) 0.8033(4) 0.0562(14) Uani 1 1 d . . .
H210 H 1.1027 0.3963 0.7979 0.067 Uiso 1 1 calc R . .
C211 C 0.9523(6) 0.4294(4) 0.8625(4) 0.0471(12) Uani 1 1 d . . .
H211 H 0.9651 0.3764 0.8963 0.056 Uiso 1 1 calc R . .
C212 C 0.7719(5) 0.3735(3) 0.9981(3) 0.0401(10) Uani 1 1 d . . .
C213 C 0.6901(6) 0.2978(4) 0.9615(4) 0.0482(12) Uani 1 1 d . . .
H213 H 0.6292 0.3044 0.9087 0.058 Uiso 1 1 calc R . .
C214 C 0.6979(7) 0.2121(4) 1.0028(5) 0.0606(16) Uani 1 1 d . . .
H214 H 0.6418 0.1621 0.9782 0.073 Uiso 1 1 calc R . .
C215 C 0.7894(7) 0.2024(4) 1.0804(5) 0.0609(16) Uani 1 1 d . . .
H215 H 0.7968 0.1452 1.1080 0.073 Uiso 1 1 calc R . .
C216 C 0.8700(6) 0.2770(4) 1.1172(4) 0.0525(13) Uani 1 1 d . . .
H216 H 0.9291 0.2698 1.1705 0.063 Uiso 1 1 calc R . .
C217 C 0.8657(5) 0.3629(3) 1.0770(3) 0.0387(10) Uani 1 1 d . . .
C218 C 0.9609(5) 0.4376(3) 1.1202(3) 0.0420(10) Uani 1 1 d . . .
C219 C 1.0688(7) 0.4757(4) 1.0859(4) 0.0561(14) Uani 1 1 d . . .
H219 H 1.0779 0.4576 1.0324 0.067 Uiso 1 1 calc R . .
C220 C 1.1635(8) 0.5404(5) 1.1304(5) 0.075(2) Uani 1 1 d . . .
H220 H 1.2375 0.5639 1.1071 0.090 Uiso 1 1 calc R . .
C221 C 1.1497(9) 0.5700(6) 1.2078(5) 0.082(2) Uani 1 1 d . . .
H221 H 1.2119 0.6148 1.2370 0.098 Uiso 1 1 calc R . .
C222 C 1.0436(10) 0.5331(8) 1.2415(5) 0.101(3) Uani 1 1 d . . .
H222 H 1.0345 0.5519 1.2949 0.121 Uiso 1 1 calc R . .
C223 C 0.9492(8) 0.4685(6) 1.1983(4) 0.082(2) Uani 1 1 d . . .
H223 H 0.8761 0.4452 1.2224 0.098 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 C13 2.103(6) . ?
Pd1 C12 2.157(5) . ?
Pd1 C11 2.186(5) . ?
Pd1 P1 2.2705(13) . ?
Pd1 Cl1 2.3730(15) . ?
P1 O1 1.615(4) . ?
P1 C16 1.811(6) . ?
P1 C112 1.815(5) . ?
O1 C15 1.418(7) . ?
C11 C12 1.382(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.406(8) . ?
C12 C14 1.499(9) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C111 1.388(7) . ?
C16 C17 1.389(7) . ?
C17 C18 1.386(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.370(9) . ?
C18 H18 0.9300 . ?
C19 C110 1.369(9) . ?
C19 H19 0.9300 . ?
C110 C111 1.371(9) . ?
C110 H110 0.9300 . ?
C111 H111 0.9300 . ?
C112 C117 1.391(7) . ?
C112 C113 1.396(7) . ?
C113 C114 1.392(8) . ?
C113 H113 0.9300 . ?
C114 C115 1.355(10) . ?
C114 H114 0.9300 . ?
C115 C116 1.389(10) . ?
C115 H115 0.9300 . ?
C116 C117 1.391(8) . ?
C116 H116 0.9300 . ?
C117 C118 1.492(8) . ?
C118 C123 1.380(9) . ?
C118 C119 1.393(8) . ?
C119 C120 1.375(9) . ?
C119 H119 0.9300 . ?
C120 C121 1.369(11) . ?
C120 H120 0.9300 . ?
C121 C122 1.392(11) . ?
C121 H121 0.9300 . ?
C122 C123 1.381(9) . ?
C122 H122 0.9300 . ?
C123 H123 0.9300 . ?
Pd2 C23 2.111(6) . ?
Pd2 C22 2.159(5) . ?
Pd2 C21 2.175(6) . ?
Pd2 P2 2.2779(13) . ?
Pd2 Cl2 2.3709(15) . ?
P2 O2 1.619(4) . ?
P2 C26 1.805(5) . ?
P2 C212 1.820(5) . ?
O2 C25 1.412(7) . ?
C21 C22 1.384(10) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.412(8) . ?
C22 C24 1.483(10) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C211 1.403(7) . ?
C26 C27 1.411(7) . ?
C27 C28 1.362(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.379(9) . ?
C28 H28 0.9300 . ?
C29 C210 1.365(9) . ?
C29 H29 0.9300 . ?
C210 C211 1.374(8) . ?
C210 H210 0.9300 . ?
C211 H211 0.9300 . ?
C212 C213 1.391(6) . ?
C212 C217 1.401(7) . ?
C213 C214 1.393(8) . ?
C213 H213 0.9300 . ?
C214 C215 1.373(10) . ?
C214 H214 0.9300 . ?
C215 C216 1.375(8) . ?
C215 H215 0.9300 . ?
C216 C217 1.391(7) . ?
C216 H216 0.9300 . ?
C217 C218 1.477(7) . ?
C218 C223 1.371(8) . ?
C218 C219 1.380(8) . ?
C219 C220 1.381(9) . ?
C219 H219 0.9300 . ?
C220 C221 1.361(11) . ?
C220 H220 0.9300 . ?
C221 C222 1.354(11) . ?
C221 H221 0.9300 . ?
C222 C223 1.371(10) . ?
C222 H222 0.9300 . ?
C223 H223 0.9300 . ?
