#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011326.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_2011326
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  1065
_journal_page_last  1066
_publ_section_title
;
The allyl complex
di-\m-chloro-bis[(1,2,3-\h)-4-oxo-5,5-dimethyl-1-(ethoxycarbonyl)hexenyl]
palladium(II)
;
loop_
_publ_author_name
  'Spek, Anthony L.'
  'Canisius, Johannes'
  'Preut, Hans'
  'Krause, Norbert'
_chemical_formula_moiety  'C22 H34 Cl2 O6 Pd2'
_chemical_formula_sum  'C22 H34 Cl2 O6 Pd2'
_chemical_formula_iupac  '[Pd2 (C11 H17 O3 )2 Cl2 ]'
_chemical_formula_weight  678.23
_symmetry_cell_setting  Triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x,-y,-z
_cell_length_a  6.6157(11)
_cell_length_b  9.654(4)
_cell_length_c  10.748(4)
_cell_angle_alpha  101.96(3)
_cell_angle_beta  90.13(3)
_cell_angle_gamma  104.29(3)
_cell_volume  649.7(4)
_cell_formula_units_Z  1
_cell_measurement_temperature  150
_exptl_crystal_density_diffrn  1.734
_diffrn_ambient_temperature  150
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_type_symbol
  Pd1  .09560(2) 1.037030(10)
  .360470(10)
  .01900(10)
  Uani 1.000 Pd
  Cl1  .09406(8)  .85197(4)  .47707(4)  .02990(10)
  Uani 1.000 Cl
  O1  -.2290(2) 1.17828(14)  .18198(15)  .0346(4) Uani 1.000 O
  O2  -.0129(2) 1.38560(13)  .29216(14)  .0339(4) Uani 1.000 O
  O3  .0620(2)  .73743(15)  .11137(15)  .0377(4) Uani 1.000 O
  C1  -.0609(3) 1.24567(17)  .23201(17)  .0254(4) Uani 1.000 C
  C2  .1227(3) 1.18370(18)  .23709(17)  .0241(4) Uani 1.000 C
  C3  .1127(3) 1.04112(17)  .16695(15)  .0219(4) Uani 1.000 C
  C4  .2662(3)  .97428(18)  .19883(16)  .0227(4) Uani 1.000 C
  C5  .2334(2)  .81170(17)  .15246(16)  .0232(4) Uani 1.000 C
  C6  .4227(3)  .74894(18)  .15565(16)  .0245(4) Uani 1.000 C
  C7  .5484(3)  .8076(2)  .28382(19)  .0377(6) Uani 1.000 C
  C8  .5590(3)  .79659(19)  .04958(17)  .0274(4) Uani 1.000 C
  C9  .3500(3)  .5822(2)  .1306(2)  .0392(6) Uani 1.000 C
  C10  -.1768(3) 1.4613(2)  .2914(2)  .0437(7) Uani 1.000 C
  C11  -.3061(4) 1.4465(3)  .3992(3)  .0587(9) Uani 1.000 C
  H2  .259(4) 1.248(3)  .259(2)  .046(7) Uiso 1.000 H
  H3  -.012(4)  .987(2)  .120(2)  .025(5) Uiso 1.000 H
  H4  .397(4) 1.032(2)  .220(2)  .030(5) Uiso 1.000 H
  H7A  .60000  .91420  .29770  .0570 Uiso 1.000 H
  H7B  .66710  .76360  .28320  .0570 Uiso 1.000 H
  H7C  .45870  .78260  .35240  .0570 Uiso 1.000 H
  H8A  .60350  .90370  .06630  .0410 Uiso 1.000 H
  H8B  .47850  .75960  -.03240  .0410 Uiso 1.000 H
  H8C  .68220  .75700  .04690  .0410 Uiso 1.000 H
  H9A  .47180  .54090  .12150  .0590 Uiso 1.000 H
  H9B  .26030  .54580  .05210  .0590 Uiso 1.000 H
  H9C  .27140  .55290  .20210  .0590 Uiso 1.000 H
  H10A  -.26490 1.42030  .21130  .0530 Uiso 1.000 H
  H10B  -.11340 1.56630  .29460  .0530 Uiso 1.000 H
  H11A  -.37200 1.34280  .39480  .0880 Uiso 1.000 H
  H11B  -.41450 1.49940  .39690  .0880 Uiso 1.000 H
  H11C  -.21920 1.48750  .47850  .0880 Uiso 1.000 H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Pd1  .02220(10)
  .01750(10)
  .01860(10)
  .00700(10)
  .00140(10)
  .00460(10)
  Cl1  .0489(3)  .0253(2)  .0240(2)  .0218(2)  .0111(2)  .0092(2)
  O1  .0302(7)  .0286(6)  .0463(8)  .0097(5)  -.0093(6)  .0083(6)
  O2  .0301(6)  .0204(5)  .0518(8)  .0066(5)  -.0010(6)  .0086(5)
  O3  .0219(6)  .0327(6)  .0526(9)  .0076(5)  -.0032(6)  -.0051(6)
  C1  .0279(8)  .0209(7)  .0302(8)  .0060(6)  .0013(7)  .0118(6)
  C2  .0215(7)  .0238(7)  .0296(8)  .0049(6)  .0026(6)  .0127(6)
  C3  .0218(7)  .0269(7)  .0193(7)  .0060(6)  .0059(6)  .0101(6)
  C4  .0180(7)  .0256(7)  .0241(7)  .0052(6)  .0047(6)  .0049(6)
  C5  .0193(7)  .0261(7)  .0239(7)  .0068(6)  .0045(6)  .0037(6)
  C6  .0204(7)  .0260(7)  .0288(8)  .0083(6)  .0041(6)  .0070(6)
  C7  .0342(10)  .0532(11)  .0311(9)  .0222(9)  -.0023(8)  .0077(8)
  C8  .0199(7)  .0319(8)  .0308(8)  .0080(6)  .0046(6)  .0056(7)
  C9  .0338(9)  .0273(8)  .0604(13)  .0119(7)  .0110(9)  .0128(9)
  C10  .0414(11)  .0263(8)  .0662(14)  .0155(8)  -.0035(10)  .0077(9)
  C11  .0480(14)  .0668(16)  .0653(16)  .0260(12)  .0008(12)  .0092(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Pd1 Cl1 . . 2.3836(11) yes
  Pd1 C2 . . 2.109(2) yes
  Pd1 C3 . . 2.0913(18) yes
  Pd1 C4 . . 2.138(2) yes
  Pd1 Cl1 . 2_576 2.3811(11) yes
  O1 C1 . . 1.202(2) yes
  O2 C1 . . 1.330(2) yes
  O2 C10 . . 1.450(2) yes
  O3 C5 . . 1.208(2) yes
  C1 C2 . . 1.486(3) no
  C2 C3 . . 1.411(2) no
  C3 C4 . . 1.407(3) no
  C4 C5 . . 1.505(2) no
  C5 C6 . . 1.523(3) no
  C6 C7 . . 1.533(3) no
  C6 C8 . . 1.530(3) no
  C6 C9 . . 1.527(3) no
  C10 C11 . . 1.452(4) no
  C2 H2 . .  .96(3) no
  C3 H3 . .  .94(2) no
  C4 H4 . .  .91(2) no
  C7 H7A . .  .9801 no
  C7 H7B . .  .9801 no
  C7 H7C . .  .9791 no
  C8 H8A . .  .9801 no
  C8 H8B . .  .9804 no
  C8 H8C . .  .9801 no
  C9 H9A . .  .9801 no
  C9 H9B . .  .9795 no
  C9 H9C . .  .9799 no
  C10 H10A . .  .9900 no
  C10 H10B . .  .9901 no
  C11 H11A . .  .9795 no
  C11 H11B . .  .9806 no
  C11 H11C . .  .9794 no
_cod_database_code 2011326