#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006248.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_2006248
loop_
_publ_author_name
'Stark, Joseph L.'
'Whitmire, Kenton H.'
_publ_section_title
;
trans-Dibromobis(triphenylphosphine)palladium(II) Tetrahydrofuran
Solvate and trans-Dichlorobis(triphenylphosphine)palladium(II)
Bis(chloroform) Solvate
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C36 H30 Cl2 P2 Pd, 2C H Cl3'
_chemical_formula_structural
;
[(C6H5)3P]2PdCl2 . 2CHCl3
;
_chemical_formula_sum            'C38 H32 Cl8 P2 Pd'
_chemical_formula_weight         940.58
_chemical_name_common
;
Bis(triphenylphosphine)palladium chloride
;
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                89.19(3)
_cell_angle_beta                 76.76(3)
_cell_angle_gamma                74.65(3)
_cell_formula_units_Z            1
_cell_length_a                   7.880(2)
_cell_length_b                   11.201(2)
_cell_length_c                   12.043(2)
_cell_measurement_temperature    223(2)
_cell_volume                     996.6(4)
_diffrn_ambient_temperature      223(2)
_exptl_crystal_density_diffrn    1.567
_refine_ls_R_factor_obs          .0525
_refine_ls_wR_factor_obs         .1353
_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               2006248
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 .0368(4) .0308(4) .0161(3) -.0107(3) -.0062(3) -.0005(2)
Cl1 .0685(11) .0396(9) .0289(8) -.0175(8) -.0192(8) .0071(7)
P1 .0344(8) .0316(8) .0188(8) -.0097(7) -.0059(6) -.0021(6)
C11 .038(3) .037(3) .022(3) -.013(3) -.009(3) .003(3)
C12 .045(4) .049(4) .039(4) -.012(3) -.001(3) -.005(3)
C13 .047(4) .073(6) .042(4) -.026(4) .001(3) .006(4)
C14 .071(5) .076(6) .046(4) -.051(5) -.016(4) .022(4)
C15 .070(5) .044(4) .056(5) -.025(4) -.022(4) .007(4)
C16 .047(4) .038(4) .038(4) -.015(3) -.010(3) .000(3)
C21 .036(3) .030(3) .022(3) -.010(3) -.004(2) .000(2)
C22 .041(4) .049(4) .029(3) -.012(3) -.006(3) -.005(3)
C23 .037(4) .054(4) .056(5) -.005(3) -.012(3) -.003(4)
C24 .043(4) .046(4) .041(4) -.003(3) .005(3) .000(3)
C25 .065(5) .049(4) .025(3) -.003(4) -.001(3) -.001(3)
C26 .048(4) .045(4) .026(3) -.001(3) -.011(3) -.006(3)
C31 .041(3) .030(3) .021(3) -.008(3) -.011(3) -.006(2)
C32 .039(4) .043(4) .034(3) -.011(3) -.008(3) -.002(3)
C33 .041(4) .063(5) .057(5) -.005(4) -.022(4) -.005(4)
C34 .055(5) .052(4) .038(4) .001(4) -.022(3) -.001(3)
C35 .055(4) .046(4) .026(3) -.008(3) -.013(3) .002(3)
C36 .046(4) .037(4) .028(3) -.008(3) -.009(3) -.004(3)
Cl11 .113(2) .151(3) .154(3) .062(2) -.064(2) -.076(3)
Cl12 .0605(12) .0749(14) .0674(13) -.0184(10) -.0086(10) -.0278(11)
Cl13 .123(2) .142(3) .106(2) -.062(2) -.008(2) -.065(2)
C1 .065(5) .054(5) .038(4) -.012(4) -.001(4) -.002(3)
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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Pd1 .0000 .0000 .0000 .0276(2) Uani d S 1 . Pd
Cl1 -.0721(2) .17130(15) -.10408(13) .0438(4) Uani d . 1 . Cl
P1 -.0572(2) -.12980(14) -.12970(12) .0281(4) Uani d . 1 . P
C11 -.1786(8) -.2372(6) -.0592(5) .0313(13) Uani d . 1 . C
C12 -.3318(9) -.1896(7) .0280(6) .046(2) Uani d . 1 . C
H12 -.3658(9) -.1050(7) .0503(6) .080 Uiso calc R 1 . H
C13 -.4336(10) -.2650(8) .0815(6) .054(2) Uani d . 1 . C
H13 -.5395(10) -.2314(8) .1381(6) .080 Uiso calc R 1 . H
C14 -.3807(11) -.3893(8) .0523(6) .058(2) Uani d . 1 . C
H14 -.4489(11) -.4413(8) .0903(6) .080 Uiso calc R 1 . H
C15 -.2286(11) -.4384(7) -.0321(6) .053(2) Uani d . 1 . C
H15 -.1930(11) -.5238(7) -.0519(6) .080 Uiso calc R 1 . H
C16 -.1275(9) -.3626(6) -.0882(5) .040(2) Uani d . 1 . C
H16 -.0237(9) -.3964(6) -.1463(5) .080 Uiso calc R 1 . H
C21 .1526(8) -.2231(5) -.2205(5) .0297(13) Uani d . 1 . C
C22 .3079(9) -.2590(6) -.1793(5) .040(2) Uani d . 1 . C
H22 .3044(9) -.2358(6) -.1039(5) .080 Uiso calc R 1 . H
C23 .4686(9) -.3289(7) -.2486(6) .050(2) Uani d . 1 . C
H23 .5727(9) -.3543(7) -.2194(6) .080 Uiso calc R 1 . H
C24 .4766(9) -.3613(6) -.3596(6) .047(2) Uani d . 1 . C
H24 .5865(9) -.4071(6) -.4069(6) .080 Uiso calc R 1 . H
C25 .3236(10) -.3266(7) -.4010(6) .051(2) Uani d . 1 . C
H25 .3290(10) -.3486(7) -.4771(6) .080 Uiso calc R 1 . H
C26 .1610(9) -.2595(6) -.3321(5) .041(2) Uani d . 1 . C
H26 .0561(9) -.2385(6) -.3607(5) .080 Uiso calc R 1 . H
C31 -.1896(8) -.0554(5) -.2300(5) .0304(13) Uani d . 1 . C
C32 -.3613(8) -.0650(6) -.2265(5) .0388(15) Uani d . 1 . C
H32 -.4134(8) -.1129(6) -.1711(5) .080 Uiso calc R 1 . H
C33 -.4590(10) -.0056(7) -.3029(7) .053(2) Uani d . 1 . C
H33 -.5764(10) -.0128(7) -.2988(7) .080 Uiso calc R 1 . H
C34 -.3828(10) .0644(7) -.3852(6) .049(2) Uani d . 1 . C
H34 -.4483(10) .1051(7) -.4373(6) .080 Uiso calc R 1 . H
C35 -.2119(9) .0740(6) -.3907(5) .043(2) Uani d . 1 . C
H35 -.1595(9) .1209(6) -.4471(5) .080 Uiso calc R 1 . H
C36 -.1157(9) .0153(6) -.3137(5) .0371(15) Uani d . 1 . C
H36 .0013(9) .0233(6) -.3178(5) .080 Uiso calc R 1 . H
Cl11 -.1256(5) -.5939(4) -.3365(4) .152(2) Uani d . 1 . Cl
Cl12 .1755(3) -.7829(2) -.4636(2) .0683(6) Uani d . 1 . Cl
Cl13 .2364(5) -.6022(3) -.3243(3) .1211(12) Uani d . 1 . Cl
C1 .0880(10) -.6846(7) -.3415(6) .055(2) Uani d . 1 . C
H1 .0777(10) -.7386(7) -.2758(6) .080 Uiso calc R 1 . H
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pd1 Cl1 2 2.293(2) y
Pd1 Cl1 . 2.293(2) y
Pd1 P1 2 2.343(2) y
Pd1 P1 . 2.343(2) y
P1 C11 . 1.814(6) y
P1 C21 . 1.819(6) y
P1 C31 . 1.824(6) y
C11 C16 . 1.380(9) ?
C11 C12 . 1.392(9) ?
C12 C13 . 1.370(10) ?
C13 C14 . 1.370(11) ?
C14 C15 . 1.371(11) ?
C15 C16 . 1.381(10) ?
C21 C22 . 1.385(9) ?
C21 C26 . 1.393(8) ?
C22 C23 . 1.387(9) ?
C23 C24 . 1.373(10) ?
C24 C25 . 1.369(10) ?
C25 C26 . 1.384(10) ?
C31 C32 . 1.376(9) ?
C31 C36 . 1.391(9) ?
C32 C33 . 1.384(10) ?
C33 C34 . 1.383(11) ?
C34 C35 . 1.366(10) ?
C35 C36 . 1.381(9) ?
Cl11 C1 . 1.709(8) ?
Cl12 C1 . 1.741(7) ?
Cl13 C1 . 1.718(8) ?