#------------------------------------------------------------------------------
#$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012702.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_2012702
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m304
_journal_page_last  m306
_publ_section_title
;
{2,6-Bis[(dimethylamino-\kN)methyl]phenyl-\kC}iodopalladium(II) bis(diiodine)
;
loop_
_publ_author_name
  'Mills, Allison M.'
  'Beek, Johannus A. M. van'
  'Koten, Gerard van'
  'Spek, Anthony L.'
_chemical_formula_moiety  'C12 H19 I N2 Pd, 2I2'
_chemical_formula_sum  'C12 H19 I5 N2 Pd'
_chemical_formula_iupac  '[Pd I (C12 H19 N2)], 2I2'
_chemical_formula_weight  932.19
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  9.585(2)
_cell_length_b  15.510(2)
_cell_length_c  15.865(2)
_cell_angle_alpha  90.00
_cell_angle_beta  114.198(11)
_cell_angle_gamma  90.00
_cell_volume  2151.3(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  294(2)
_exptl_crystal_density_diffrn  2.878
_diffrn_ambient_temperature  294(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
  I1 0.96703(7) 0.06200(5) 0.35171(4) 0.0532(2) Uani d . 1 . . I
  I2 0.64297(7) 0.04592(4) 0.37342(4) 0.0520(2) Uani d . 1 . . I
  I3 0.35374(8) 0.04854(5) 0.37347(5) 0.0618(2) Uani d . 1 . . I
  I4 1.09363(8) 0.20068(5) 0.52348(5) 0.0587(2) Uani d . 1 . . I
  I5 1.18956(8) 0.30849(5) 0.67409(5) 0.0575(2) Uani d . 1 . . I
  Pd1 0.80241(7) 0.08624(4) 0.16342(4) 0.03467(19) Uani d . 1 . . Pd
  N1 0.7226(8) 0.2141(5) 0.1555(5) 0.0404(17) Uani d . 1 . . N
  N2 0.8403(7) -0.0398(4) 0.1245(5) 0.0355(15) Uani d . 1 . . N
  C1 0.7047(9) 0.0998(6) 0.0316(6) 0.0370(18) Uani d . 1 . . C
  C2 0.6672(10) 0.1808(6) -0.0046(6) 0.042(2) Uani d . 1 . . C
  C3 0.5996(12) 0.1904(7) -0.1002(7) 0.054(2) Uani d . 1 . . C
  H3 0.5717 0.2447 -0.1266 0.065 Uiso calc R 1 . . H
  C4 0.5748(12) 0.1189(7) -0.1551(7) 0.055(3) Uani d . 1 . . C
  H4 0.5311 0.1255 -0.2190 0.067 Uiso calc R 1 . . H
  C5 0.6134(10) 0.0364(6) -0.1176(6) 0.044(2) Uani d . 1 . . C
  H5 0.5953 -0.0114 -0.1560 0.053 Uiso calc R 1 . . H
  C6 0.6786(9) 0.0266(6) -0.0230(6) 0.0384(19) Uani d . 1 . . C
  C7 0.7107(11) 0.2516(6) 0.0657(7) 0.046(2) Uani d . 1 . . C
  H7A 0.6338 0.2967 0.0457 0.055 Uiso calc R 1 . . H
  H7B 0.8079 0.2765 0.0732 0.055 Uiso calc R 1 . . H
  C8 0.8183(12) 0.2712(7) 0.2325(8) 0.061(3) Uani d . 1 . . C
  H8A 0.7798 0.3291 0.2201 0.091 Uiso calc R 1 . . H
  H8B 0.9220 0.2701 0.2382 0.091 Uiso calc R 1 . . H
  H8C 0.8153 0.2514 0.2891 0.091 Uiso calc R 1 . . H
  C9 0.5674(10) 0.2106(6) 0.1544(7) 0.046(2) Uani d . 1 . . C
  H9A 0.5711 0.1800 0.2078 0.068 Uiso calc R 1 . . H
  H9B 0.4994 0.1814 0.0995 0.068 Uiso calc R 1 . . H
  H9C 0.5309 0.2682 0.1550 0.068 Uiso calc R 1 . . H
  C10 0.7183(10) -0.0566(5) 0.0297(6) 0.041(2) Uani d . 1 . . C
  H10A 0.7548 -0.0980 -0.0024 0.049 Uiso calc R 1 . . H
  H10B 0.6282 -0.0804 0.0345 0.049 Uiso calc R 1 . . H
  C11 0.8305(12) -0.1102(6) 0.1844(7) 0.051(2) Uani d . 1 . . C
  H11A 0.7328 -0.1083 0.1877 0.077 Uiso calc R 1 . . H
  H11B 0.9102 -0.1035 0.2453 0.077 Uiso calc R 1 . . H
  H11C 0.8423 -0.1646 0.1592 0.077 Uiso calc R 1 . . H
  C12 0.9940(10) -0.0410(6) 0.1216(7) 0.051(2) Uani d . 1 . . C
  H12A 1.0113 -0.0965 0.1009 0.077 Uiso calc R 1 . . H
  H12B 1.0714 -0.0299 0.1822 0.077 Uiso calc R 1 . . H
  H12C 0.9980 0.0026 0.0797 0.077 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
  I1 0.0439(3) 0.0746(5) 0.0402(3) 0.0008(3) 0.0166(3) -0.0084(3)
  I2 0.0510(4) 0.0567(4) 0.0457(4) 0.0038(3) 0.0171(3) 0.0014(3)
  I3 0.0511(4) 0.0828(5) 0.0517(4) 0.0022(4) 0.0211(3) 0.0152(4)
  I4 0.0584(4) 0.0566(4) 0.0712(5) 0.0034(3) 0.0367(4) 0.0055(3)
  I5 0.0611(4) 0.0524(4) 0.0725(5) -0.0007(3) 0.0410(4) 0.0026(3)
  Pd1 0.0313(3) 0.0360(4) 0.0373(3) -0.0007(3) 0.0146(3) -0.0064(3)
  N1 0.033(4) 0.035(4) 0.056(4) -0.006(3) 0.021(3) -0.019(3)
  N2 0.034(4) 0.033(4) 0.043(4) 0.006(3) 0.019(3) 0.003(3)
  C1 0.033(4) 0.044(5) 0.033(4) 0.004(4) 0.013(3) 0.005(4)
  C2 0.046(5) 0.037(5) 0.046(5) -0.009(4) 0.024(4) -0.005(4)
  C3 0.068(6) 0.049(6) 0.053(6) 0.006(5) 0.031(5) 0.015(5)
  C4 0.059(6) 0.069(7) 0.043(5) -0.006(5) 0.027(5) 0.006(5)
  C5 0.049(5) 0.042(5) 0.041(5) 0.003(4) 0.019(4) -0.005(4)
  C6 0.029(4) 0.046(5) 0.038(4) 0.005(4) 0.012(3) -0.006(4)
  C7 0.052(5) 0.032(5) 0.065(6) -0.005(4) 0.035(5) -0.002(4)
  C8 0.055(6) 0.044(6) 0.069(7) -0.008(5) 0.013(5) -0.027(5)
  C9 0.039(5) 0.049(5) 0.055(5) -0.002(4) 0.025(4) -0.008(4)
  C10 0.039(5) 0.036(5) 0.043(5) -0.005(4) 0.011(4) -0.011(4)
  C11 0.055(6) 0.036(5) 0.062(6) 0.005(4) 0.023(5) 0.008(4)
  C12 0.042(5) 0.047(5) 0.064(6) 0.005(4) 0.021(5) -0.010(5)
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
  I1 Pd1 . 2.7731(10) yes
  I1 I2 . 3.2720(11) yes
  I1 I4 . 3.2886(11) yes
  I2 I3 . 2.7729(11) yes
  I4 I5 . 2.7477(11) yes
  Pd1 C1 . 1.920(8) yes
  Pd1 N1 . 2.111(7) yes
  Pd1 N2 . 2.126(7) yes
  N1 C9 . 1.481(10) ?
  N1 C8 . 1.483(11) ?
  N1 C7 . 1.500(12) ?
  N2 C11 . 1.475(11) ?
  N2 C12 . 1.493(11) ?
  N2 C10 . 1.502(11) ?
  C1 C2 . 1.367(12) ?
  C1 C6 . 1.387(12) ?
  C2 C3 . 1.393(13) ?
  C2 C7 . 1.498(12) ?
  C3 C4 . 1.368(15) ?
  C3 H3 . 0.9300 ?
  C4 C5 . 1.397(14) ?
  C4 H4 . 0.9300 ?
  C5 C6 . 1.378(12) ?
  C5 H5 . 0.9300 ?
  C6 C10 . 1.499(12) ?
  C7 H7A . 0.9700 ?
  C7 H7B . 0.9700 ?
  C8 H8A . 0.9600 ?
  C8 H8B . 0.9600 ?
  C8 H8C . 0.9600 ?
  C9 H9A . 0.9600 ?
  C9 H9B . 0.9600 ?
  C9 H9C . 0.9600 ?
  C10 H10A . 0.9700 ?
  C10 H10B . 0.9700 ?
  C11 H11A . 0.9600 ?
  C11 H11B . 0.9600 ?
  C11 H11C . 0.9600 ?
  C12 H12A . 0.9600 ?
  C12 H12B . 0.9600 ?
  C12 H12C . 0.9600 ?