#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200534.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_2200534
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  m295
_journal_page_last  m297
_publ_section_title
;
 Dichloro[N,N'-bis(2,6-diisopropylphenyl)-1,2-ethanediimine-N,N']palladium
;
loop_
_publ_author_name
  'Comerlato, Nadia M.'
  'Crossetti, Geraldo L.'
  'Howie, R. Alan'
  'Tibultino, Pollyanna C.D.'
  'Wardell, James L.'
_chemical_formula_moiety  'C26 H36 Cl2 N2 Pd'
_chemical_formula_sum  'C26 H36 Cl2 N2 Pd'
_chemical_formula_weight  553.87
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/a'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  'x+1/2, -y+1/2, z'
  '-x, -y, -z'
  '-x-1/2, y-1/2, -z'
_cell_length_a  13.71980(10)
_cell_length_b  15.3812(2)
_cell_length_c  13.8702(2)
_cell_angle_alpha  90.00
_cell_angle_beta  110.3873(5)
_cell_angle_gamma  90.00
_cell_volume  2743.64(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.341
_diffrn_ambient_temperature  150(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
  Pd  .612176(9)  .225029(8)  .290130(10)  .01836(6) Uani d . 1 . . Pd
  Cl1  .77240(4)  .28007(3)  .38150(4)  .02746(11) Uani d . 1 . . Cl
  Cl2  .68248(3)  .11819(3)  .22089(4)  .02953(11) Uani d . 1 . . Cl
  N1  .53593(11)  .31897(9)  .33622(11)  .0206(3) Uani d . 1 . . N
  N2  .46306(11)  .18643(10)  .21974(11)  .0205(3) Uani d . 1 . . N
  C1  .43682(14)  .31157(12)  .30210(14)  .0225(4) Uani d . 1 . . C
  H1  .3929  .3523  .3186  .027 Uiso calc R 1 . . H
  C2  .39570(14)  .23646(12)  .23614(15)  .0227(4) Uani d . 1 . . C
  H2  .3232  .2253  .2070  .027 Uiso calc R 1 . . H
  C3  .58259(13)  .39569(11)  .39318(14)  .0214(4) Uani d . 1 . . C
  C4  .62921(14)  .38883(12)  .49982(14)  .0240(4) Uani d . 1 . . C
  C5  .67100(15)  .46461(13)  .55253(16)  .0299(4) Uani d . 1 . . C
  H5  .7003  .4637  .6255  .036 Uiso calc R 1 . . H
  C6  .67074(16)  .54114(13)  .50074(17)  .0341(5) Uani d . 1 . . C
  H6  .7001  .5921  .5384  .041 Uiso calc R 1 . . H
  C7  .62821(16)  .54458(13)  .39465(17)  .0320(5) Uani d . 1 . . C
  H7  .6306  .5975  .3602  .038 Uiso calc R 1 . . H
  C8  .58203(14)  .47178(12)  .33766(15)  .0260(4) Uani d . 1 . . C
  C9  .63350(15)  .30219(13)  .55356(15)  .0273(4) Uani d . 1 . . C
  H9  .6288  .2558  .5016  .033 Uiso calc R 1 . . H
  C10  .5410(2)  .28990(17)  .5888(2)  .0477(6) Uani d . 1 . . C
  H10A  .5428  .3344  .6399  .071 Uiso calc R 1 . . H
  H10B  .5445  .2321  .6196  .071 Uiso calc R 1 . . H
  H10C  .4764  .2953  .5297  .071 Uiso calc R 1 . . H
  C11  .73590(19)  .28819(16)  .64243(19)  .0448(6) Uani d . 1 . . C
  H11A  .7940  .2942  .6173  .067 Uiso calc R 1 . . H
  H11B  .7367  .2298  .6710  .067 Uiso calc R 1 . . H
  H11C  .7426  .3316  .6961  .067 Uiso calc R 1 . . H
  C12  .53502(16)  .47515(14)  .22028(16)  .0329(5) Uani d . 1 . . C
  H12  .5192  .4140  .1953  .039 Uiso calc R 1 . . H
  C13  .4337(2)  .5247(2)  .1841(2)  .0652(8) Uani d . 1 . . C
  H13A  .4469  .5859  .2043  .098 Uiso calc R 1 . . H
  H13B  .3862  .4998  .2155  .098 Uiso calc R 1 . . H
  H13C  .4024  .5207  .1091  .098 Uiso calc R 1 . . H
  C14  .6102(2)  .5121(2)  .1719(2)  .0657(9) Uani d . 1 . . C
  H14A  .5771  .5121  .0968  .099 Uiso calc R 1 . . H
  H14B  .6731  .4763  .1916  .099 Uiso calc R 1 . . H
  H14C  .6287  .5718  .1961  .099 Uiso calc R 1 . . H
  C15  .42556(13)  .11318(12)  .15163(14)  .0224(4) Uani d . 1 . . C
  C16  .42388(15)  .03194(13)  .19458(15)  .0261(4) Uani d . 1 . . C
  C17  .38161(17)  -.03591(14)  .12665(17)  .0342(5) Uani d . 1 . . C
  H17  .3766  -.0921  .1530  .041 Uiso calc R 1 . . H
  C18  .34683(18)  -.02313(15)  .02186(17)  .0402(5) Uani d . 1 . . C
  H18  .3179  -.0704  -.0231  .048 Uiso calc R 1 . . H
  C19  .35369(17)  .05750(15)  -.01823(16)  .0369(5) Uani d . 1 . . C
  H19  .3311  .0648  -.0907  .044 Uiso calc R 1 . . H
  C20  .39305(15)  .12845(13)  .04545(15)  .0281(4) Uani d . 1 . . C
  C21  .46761(16)  .01495(13)  .30958(15)  .0299(4) Uani d . 1 . . C
  H21  .5003  .0700  .3443  .036 Uiso calc R 1 . . H
  C22  .38379(18)  -.01118(16)  .35314(18)  .0406(5) Uani d . 1 . . C
  H22A  .3335  .0363  .3427  .061 Uiso calc R 1 . . H
  H22B  .4161  -.0231  .4269  .061 Uiso calc R 1 . . H
  H22C  .3480  -.0635  .3178  .061 Uiso calc R 1 . . H
  C23  .55257(17)  -.05454(16)  .33385(18)  .0407(5) Uani d . 1 . . C
  H23A  .5217  -.1103  .3045  .061 Uiso calc R 1 . . H
  H23B  .5857  -.0604  .4086  .061 Uiso calc R 1 . . H
  H23C  .6048  -.0375  .3040  .061 Uiso calc R 1 . . H
  C24  .3999(2)  .21771(14)  .00139(17)  .0367(5) Uani d . 1 . . C
  H24  .4397  .2565  .0597  .044 Uiso calc R 1 . . H
  C25  .2920(3)  .2568(2)  -.0492(3)  .0636(8) Uani d . 1 . . C
  H25A  .2985  .3155  -.0740  .095 Uiso calc R 1 . . H
  H25B  .2566  .2598  .0010  .095 Uiso calc R 1 . . H
  H25C  .2516  .2203  -.1073  .095 Uiso calc R 1 . . H
  C26  .4583(2)  .21448(18)  -.0742(2)  .0518(7) Uani d . 1 . . C
  H26A  .5283  .1911  -.0395  .078 Uiso calc R 1 . . H
  H26B  .4635  .2733  -.0993  .078 Uiso calc R 1 . . H
  H26C  .4207  .1770  -.1324  .078 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
  Pd  .01454(9)  .01930(9)  .02050(9)  .00002(4)  .00517(6)  -.00211(5)
  Cl1  .0162(2)  .0299(3)  .0344(3)  -.00308(16)  .00648(18)  -.00687(19)
  Cl2  .0217(2)  .0316(3)  .0355(3)  .00201(18)  .01033(19)  -.0109(2)
  N1  .0208(7)  .0187(8)  .0212(8)  -.0005(6)  .0062(6)  -.0008(6)
  N2  .0197(7)  .0209(8)  .0198(7)  -.0011(6)  .0055(6)  -.0016(6)
  C1  .0204(9)  .0213(9)  .0256(9)  .0001(7)  .0078(7)  -.0024(7)
  C2  .0171(9)  .0275(10)  .0231(9)  -.0030(7)  .0065(7)  -.0021(8)
  C3  .0170(8)  .0195(9)  .0269(9)  .0004(6)  .0066(7)  -.0047(7)
  C4  .0196(9)  .0246(9)  .0261(10)  .0017(7)  .0056(7)  -.0023(8)
  C5  .0276(10)  .0291(10)  .0271(10)  .0009(8)  .0020(8)  -.0083(8)
  C6  .0287(10)  .0237(10)  .0432(13)  -.0034(8)  .0039(9)  -.0119(9)
  C7  .0313(11)  .0195(9)  .0417(12)  -.0014(8)  .0083(9)  .0003(8)
  C8  .0225(9)  .0231(9)  .0304(10)  .0002(7)  .0066(8)  .0001(8)
  C9  .0275(10)  .0271(10)  .0248(10)  .0003(8)  .0059(8)  -.0016(8)
  C10  .0429(14)  .0492(15)  .0579(16)  .0027(11)  .0264(13)  .0133(12)
  C11  .0409(14)  .0429(13)  .0395(14)  -.0001(10)  .0002(11)  .0107(10)
  C12  .0355(11)  .0316(11)  .0284(11)  -.0040(8)  .0071(9)  .0034(9)
  C13  .0470(16)  .097(2)  .0394(15)  .0215(15)  -.0005(12)  .0078(15)
  C14  .0515(17)  .103(3)  .0402(15)  -.0163(16)  .0134(12)  .0181(16)
  C15  .0164(8)  .0231(9)  .0243(9)  -.0011(7)  .0028(7)  -.0063(7)
  C16  .0233(9)  .0249(10)  .0273(10)  -.0016(7)  .0051(8)  -.0041(8)
  C17  .0374(12)  .0231(10)  .0371(12)  -.0047(8)  .0065(9)  -.0062(9)
  C18  .0432(13)  .0340(12)  .0360(12)  -.0035(10)  .0042(10)  -.0168(10)
  C19  .0405(12)  .0391(12)  .0235(10)  .0029(9)  .0015(9)  -.0091(9)
  C20  .0270(10)  .0303(10)  .0231(10)  .0033(8)  .0038(8)  -.0021(8)
  C21  .0331(11)  .0244(10)  .0280(10)  -.0040(8)  .0052(8)  .0008(8)
  C22  .0392(13)  .0456(14)  .0384(13)  .0029(10)  .0152(10)  .0018(11)
  C23  .0317(12)  .0469(13)  .0405(13)  .0044(10)  .0090(9)  .0118(11)
  C24  .0508(14)  .0325(12)  .0246(11)  .0058(9)  .0102(10)  .0029(9)
  C25  .067(2)  .0621(17)  .069(2)  .0348(15)  .0334(16)  .0289(16)
  C26  .0567(17)  .0558(16)  .0497(16)  .0100(12)  .0269(13)  .0116(12)
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
  Pd N1 . 2.0142(15) ?
  Pd N2 . 2.0248(14) ?
  Pd Cl2 . 2.2799(5) ?
  Pd Cl1 . 2.2834(5) ?
  N1 C1 . 1.280(2) ?
  N1 C3 . 1.440(2) ?
  N2 C2 . 1.282(2) ?
  N2 C15 . 1.445(2) ?
  C1 C2 . 1.460(3) ?
  C1 H1 .  .9500 ?
  C2 H2 .  .9500 ?
  C3 C4 . 1.396(3) ?
  C3 C8 . 1.400(3) ?
  C4 C5 . 1.389(3) ?
  C4 C9 . 1.518(3) ?
  C5 C6 . 1.378(3) ?
  C5 H5 .  .9500 ?
  C6 C7 . 1.382(3) ?
  C6 H6 .  .9500 ?
  C7 C8 . 1.390(3) ?
  C7 H7 .  .9500 ?
  C8 C12 . 1.529(3) ?
  C9 C10 . 1.522(3) ?
  C9 C11 . 1.527(3) ?
  C9 H9 . 1.0000 ?
  C10 H10A .  .9800 ?
  C10 H10B .  .9800 ?
  C10 H10C .  .9800 ?
  C11 H11A .  .9800 ?
  C11 H11B .  .9800 ?
  C11 H11C .  .9800 ?
  C12 C13 . 1.510(3) ?
  C12 C14 . 1.523(3) ?
  C12 H12 . 1.0000 ?
  C13 H13A .  .9800 ?
  C13 H13B .  .9800 ?
  C13 H13C .  .9800 ?
  C14 H14A .  .9800 ?
  C14 H14B .  .9800 ?
  C14 H14C .  .9800 ?
  C15 C16 . 1.388(3) ?
  C15 C20 . 1.402(3) ?
  C16 C17 . 1.390(3) ?
  C16 C21 . 1.518(3) ?
  C17 C18 . 1.377(3) ?
  C17 H17 .  .9500 ?
  C18 C19 . 1.376(3) ?
  C18 H18 .  .9500 ?
  C19 C20 . 1.389(3) ?
  C19 H19 .  .9500 ?
  C20 C24 . 1.519(3) ?
  C21 C22 . 1.527(3) ?
  C21 C23 . 1.530(3) ?
  C21 H21 . 1.0000 ?
  C22 H22A .  .9800 ?
  C22 H22B .  .9800 ?
  C22 H22C .  .9800 ?
  C23 H23A .  .9800 ?
  C23 H23B .  .9800 ?
  C23 H23C .  .9800 ?
  C24 C25 . 1.524(4) ?
  C24 C26 . 1.526(3) ?
  C24 H24 . 1.0000 ?
  C25 H25A .  .9800 ?
  C25 H25B .  .9800 ?
  C25 H25C .  .9800 ?
  C26 H26A .  .9800 ?
  C26 H26B .  .9800 ?
  C26 H26C .  .9800 ?