#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008234.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_2008234
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  320
_journal_page_last  322
_publ_section_title
;
trans-Diiodobis(triphenylphosphine)palladium(II)
;
loop_
_publ_author_name
  'Cave, Gareth W. V.'
  'Errington, William'
  'Rourke, Jonathan P.'
_chemical_formula_moiety  'C36 H30 I2 P2 Pd'
_chemical_formula_sum  'C36 H30 I2 P2 Pd'
_chemical_formula_iupac  '[Pd I2 (C18 H15 P1)2]'
_chemical_formula_weight  884.74
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  9.3761(6)
_cell_length_b  9.4407(5)
_cell_length_c  10.7822(6)
_cell_angle_alpha  71.424(3)
_cell_angle_beta  87.870(10)
_cell_angle_gamma  67.852(3)
_cell_volume  834.18(2)
_cell_formula_units_Z  1
_cell_measurement_temperature  160(2)
_exptl_crystal_density_diffrn  1.761
_diffrn_ambient_temperature  160(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Pd1 0 0 0 0.01958(11) Uani d S 1 . . Pd
  I1 0.23187(4) -0.19913(4) -0.07763(3) 0.03839(12) Uani d . 1 . . I
  P1 -0.00861(12) 0.20600(13) -0.19581(10) 0.0219(2) Uani d . 1 . . P
  C11 0.1824(5) 0.2069(5) -0.2350(5) 0.0283(9) Uani d . 1 . . C
  C12 0.2284(6) 0.2280(6) -0.3607(5) 0.0355(11) Uani d . 1 . . C
  H12A 0.1609 0.2401 -0.4302 0.043 Uiso calc R 1 . . H
  C13 0.3747(6) 0.2315(7) -0.3849(6) 0.0505(15) Uani d . 1 . . C
  H13A 0.4078 0.2440 -0.4707 0.061 Uiso calc R 1 . . H
  C14 0.4706(6) 0.2167(7) -0.2843(7) 0.0521(16) Uani d . 1 . . C
  H14A 0.5690 0.2217 -0.3013 0.063 Uiso calc R 1 . . H
  C15 0.4260(6) 0.1950(7) -0.1605(7) 0.0530(15) Uani d . 1 . . C
  H15A 0.4931 0.1854 -0.0918 0.064 Uiso calc R 1 . . H
  C16 0.2827(6) 0.1867(7) -0.1342(5) 0.0413(12) Uani d . 1 . . C
  H16A 0.2535 0.1671 -0.0469 0.050 Uiso calc R 1 . . H
  C21 -0.0948(5) 0.1898(5) -0.3372(4) 0.0266(9) Uani d . 1 . . C
  C22 -0.1153(5) 0.0486(6) -0.3264(5) 0.0300(10) Uani d . 1 . . C
  H22A -0.0838 -0.0389 -0.2458 0.036 Uiso calc R 1 . . H
  C23 -0.1811(5) 0.0342(6) -0.4318(5) 0.0386(12) Uani d . 1 . . C
  H23A -0.1952 -0.0630 -0.4229 0.046 Uiso calc R 1 . . H
  C24 -0.2264(6) 0.1587(8) -0.5494(5) 0.0475(14) Uani d . 1 . . C
  H24A -0.2705 0.1477 -0.6220 0.057 Uiso calc R 1 . . H
  C25 -0.2073(7) 0.2995(7) -0.5610(5) 0.0512(15) Uani d . 1 . . C
  H25A -0.2386 0.3860 -0.6422 0.061 Uiso calc R 1 . . H
  C26 -0.1432(6) 0.3172(6) -0.4562(5) 0.0414(12) Uani d . 1 . . C
  H26A -0.1321 0.4159 -0.4652 0.050 Uiso calc R 1 . . H
  C31 -0.1207(5) 0.4147(5) -0.2034(4) 0.0301(10) Uani d . 1 . . C
  C32 -0.0526(7) 0.5067(6) -0.1699(5) 0.0435(13) Uani d . 1 . . C
  H32A 0.0564 0.4657 -0.1512 0.052 Uiso calc R 1 . . H
  C33 -0.1438(8) 0.6580(7) -0.1637(6) 0.0570(16) Uani d . 1 . . C
  H33A -0.0964 0.7188 -0.1383 0.068 Uiso calc R 1 . . H
  C34 -0.2999(8) 0.7219(7) -0.1932(6) 0.0579(17) Uani d . 1 . . C
  H34A -0.3604 0.8272 -0.1906 0.069 Uiso calc R 1 . . H
  C35 -0.3688(7) 0.6329(7) -0.2266(6) 0.0516(15) Uani d . 1 . . C
  H35A -0.4780 0.6761 -0.2455 0.062 Uiso calc R 1 . . H
  C36 -0.2817(6) 0.4808(6) -0.2332(5) 0.0402(12) Uani d . 1 . . C
  H36A -0.3307 0.4210 -0.2580 0.048 Uiso calc R 1 . . 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 0.0173(2) 0.0225(2) 0.0189(2) -0.00646(17) 0.00502(16) -0.00856(17)
  I1 0.0339(2) 0.03912(19) 0.0348(2) -0.00564(14) 0.01169(14) -0.01366(14)
  P1 0.0196(5) 0.0237(5) 0.0217(5) -0.0080(4) 0.0044(4) -0.0071(4)
  C11 0.022(2) 0.024(2) 0.038(3) -0.0100(18) 0.0056(18) -0.0078(19)
  C12 0.033(3) 0.036(2) 0.041(3) -0.016(2) 0.013(2) -0.015(2)
  C13 0.041(3) 0.054(3) 0.065(4) -0.024(3) 0.030(3) -0.026(3)
  C14 0.031(3) 0.049(3) 0.087(5) -0.021(3) 0.022(3) -0.030(3)
  C15 0.029(3) 0.056(4) 0.077(5) -0.013(3) -0.001(3) -0.029(3)
  C16 0.029(3) 0.054(3) 0.042(3) -0.019(2) 0.003(2) -0.015(2)
  C21 0.023(2) 0.034(2) 0.021(2) -0.0093(18) 0.0035(16) -0.0080(18)
  C22 0.025(2) 0.039(2) 0.031(2) -0.014(2) 0.0073(18) -0.016(2)
  C23 0.031(3) 0.053(3) 0.042(3) -0.017(2) 0.006(2) -0.028(3)
  C24 0.031(3) 0.076(4) 0.037(3) -0.009(3) 0.001(2) -0.034(3)
  C25 0.052(3) 0.058(4) 0.023(3) -0.006(3) -0.004(2) -0.004(2)
  C26 0.044(3) 0.038(3) 0.030(3) -0.007(2) 0.001(2) -0.007(2)
  C31 0.029(2) 0.027(2) 0.030(2) -0.0070(19) 0.0043(18) -0.0075(19)
  C32 0.047(3) 0.029(2) 0.051(3) -0.016(2) 0.003(2) -0.007(2)
  C33 0.072(4) 0.032(3) 0.071(4) -0.021(3) 0.007(3) -0.020(3)
  C34 0.075(4) 0.027(3) 0.055(4) 0.001(3) 0.004(3) -0.018(3)
  C35 0.042(3) 0.045(3) 0.046(3) 0.010(3) 0.000(2) -0.018(3)
  C36 0.035(3) 0.039(3) 0.043(3) -0.007(2) 0.004(2) -0.017(2)
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 P1 2 2.3504(10) ?
  Pd1 P1 . 2.3504(10) y
  Pd1 I1 2 2.5975(3) ?
  Pd1 I1 . 2.5975(3) y
  P1 C31 . 1.826(4) y
  P1 C21 . 1.826(4) y
  P1 C11 . 1.828(4) y
  C11 C12 . 1.382(6) ?
  C11 C16 . 1.382(7) ?
  C12 C13 . 1.398(7) ?
  C13 C14 . 1.373(9) ?
  C14 C15 . 1.359(8) ?
  C15 C16 . 1.389(7) ?
  C21 C22 . 1.385(6) ?
  C21 C26 . 1.396(6) ?
  C22 C23 . 1.381(6) ?
  C23 C24 . 1.373(8) ?
  C24 C25 . 1.373(8) ?
  C25 C26 . 1.383(7) ?
  C31 C32 . 1.388(7) ?
  C31 C36 . 1.403(7) ?
  C32 C33 . 1.383(7) ?
  C33 C34 . 1.362(9) ?
  C34 C35 . 1.369(8) ?
  C35 C36 . 1.382(7) ?