#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2007795.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_2007795
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_journal_page_first  1622
_journal_page_last  1624
_publ_section_title
;
(1,1-Dimercaptoethene-2,2-dicarbonitrilato-S,S')bis(triphenylphosphine)-
palladium(II) Diacetonitrile Solvate
;
loop_
_publ_author_name
  'Bao, Mutai'
  'Cao, Rong'
  'Su, Weiping'
  'Hong, Maochun'
_chemical_formula_moiety  'C40 H30 N2 P2 Pd S2,2(C2 H3 N)'
_chemical_formula_sum  'C44 H36 N4 P2 Pd S2'
_chemical_formula_iupac  '[Pd (C4 N2 S2) (C18 H15 P)2], 2C2 H3 N1'
_chemical_formula_weight  853.23
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
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  13.957(3)
_cell_length_b  13.877(3)
_cell_length_c  21.831(4)
_cell_angle_alpha  90.0
_cell_angle_beta  102.90(3)
_cell_angle_gamma  90.0
_cell_volume  4121.5(15)
_cell_formula_units_Z  4
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.375
_diffrn_ambient_temperature  293
_refine_ls_R_factor_obs  .037
_refine_ls_wR_factor_obs  .070
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 0.26949(2) 0.20094(2) 0.092472(12) 0.03658(11) Uani d . 1 . Pd
  S1 0.21699(7) 0.09592(7) 0.00842(4) 0.0485(2) Uani d . 1 . S
  S2 0.33573(8) 0.04981(7) 0.12833(5) 0.0533(3) Uani d . 1 . S
  N1 0.3524(3) -0.2219(3) 0.1177(2) 0.0795(12) Uani d . 1 . N
  N2 0.1862(4) -0.1462(4) -0.0715(2) 0.102(2) Uani d . 1 . N
  P1 0.17305(6) 0.32599(6) 0.04497(4) 0.0367(2) Uani d . 1 . P
  P2 0.34898(7) 0.27872(7) 0.18501(4) 0.0380(2) Uani d . 1 . P
  C1 0.2764(3) 0.0047(3) 0.0559(2) 0.0430(8) Uani d . 1 . C
  C2 0.2741(3) -0.0911(3) 0.0396(2) 0.0492(9) Uani d . 1 . C
  C3 0.3188(3) -0.1630(3) 0.0827(2) 0.0556(10) Uani d . 1 . C
  C4 0.2252(3) -0.1215(3) -0.0219(2) 0.0648(12) Uani d . 1 . C
  C11 0.2361(2) 0.4313(2) 0.0250(2) 0.0387(8) Uani d . 1 . C
  C12 0.1861(3) 0.5101(3) -0.0069(2) 0.0538(10) Uani d . 1 . C
  H12A 0.1157(3) 0.5082(3) -0.0195(2) 0.080 Uiso d R 1 . H
  C13 0.2360(4) 0.5893(3) -0.0205(2) 0.0647(12) Uani d . 1 . C
  H13A 0.2007(4) 0.6427(3) -0.0427(2) 0.080 Uiso d R 1 . H
  C14 0.3368(4) 0.5922(3) -0.0025(2) 0.0677(13) Uani d . 1 . C
  H14A 0.3716(4) 0.6487(3) -0.0106(2) 0.080 Uiso d R 1 . H
  C15 0.3876(3) 0.5144(4) 0.0272(2) 0.0643(12) Uani d . 1 . C
  H15A 0.4581(3) 0.5161(4) 0.0386(2) 0.080 Uiso d R 1 . H
  C16 0.3382(3) 0.4334(3) 0.0407(2) 0.0489(9) Uani d . 1 . C
  H16A 0.3740(3) 0.3787(3) 0.0609(2) 0.080 Uiso d R 1 . H
  C21 0.0897(3) 0.2959(2) -0.0302(2) 0.0396(8) Uani d . 1 . C
  C22 0.1298(3) 0.2765(3) -0.0816(2) 0.0509(9) Uani d . 1 . C
  H22A 0.1999(3) 0.2775(3) -0.0765(2) 0.080 Uiso d R 1 . H
  C23 0.0705(4) 0.2559(4) -0.1396(2) 0.0662(12) Uani d . 1 . C
  H23A 0.0986(4) 0.2433(4) -0.1751(2) 0.080 Uiso d R 1 . H
  C24 -0.0307(4) 0.2542(4) -0.1464(2) 0.0724(14) Uani d . 1 . C
  H24A -0.0727(4) 0.2399(4) -0.1866(2) 0.080 Uiso d R 1 . H
  C25 -0.0708(3) 0.2718(3) -0.0967(2) 0.0662(12) Uani d . 1 . C
  H25A -0.1410(3) 0.2703(3) -0.1021(2) 0.080 Uiso d R 1 . H
  C26 -0.0119(3) 0.2923(3) -0.0380(2) 0.0523(10) Uani d . 1 . C
  H26A -0.0410(3) 0.3040(3) -0.0027(2) 0.080 Uiso d R 1 . H
  C31 0.0920(3) 0.3614(3) 0.0962(2) 0.0413(8) Uani d . 1 . C
  C32 0.0470(3) 0.2870(3) 0.1214(2) 0.0553(10) Uani d . 1 . C
  H32A 0.0596(3) 0.2217(3) 0.1111(2) 0.080 Uiso d R 1 . H
  C33 -0.0158(3) 0.3054(3) 0.1609(2) 0.0637(12) Uani d . 1 . C
  H33A -0.0474(3) 0.2533(3) 0.1776(2) 0.080 Uiso d R 1 . H
  C34 -0.0324(3) 0.3995(4) 0.1763(2) 0.0661(12) Uani d . 1 . C
  H34A -0.0756(3) 0.4131(4) 0.2037(2) 0.080 Uiso d R 1 . H
  C35 0.0135(3) 0.4741(3) 0.1521(2) 0.0622(11) Uani d . 1 . C
  H35A 0.0022(3) 0.5393(3) 0.1634(2) 0.080 Uiso d R 1 . H
  C36 0.0752(3) 0.4556(3) 0.1116(2) 0.0480(9) Uani d . 1 . C
  H36A 0.1058(3) 0.5077(3) 0.0943(2) 0.080 Uiso d R 1 . H
  C41 0.3477(3) 0.2005(2) 0.2519(2) 0.0407(8) Uani d . 1 . C
  C42 0.4273(3) 0.1958(3) 0.3032(2) 0.0636(12) Uani d . 1 . C
  H42A 0.4873(3) 0.2286(3) 0.3018(2) 0.080 Uiso d R 1 . H
  C43 0.4191(5) 0.1427(4) 0.3551(2) 0.088(2) Uani d . 1 . C
  H43A 0.4736(5) 0.1402(4) 0.3908(2) 0.080 Uiso d R 1 . H
  C44 0.3350(5) 0.0934(4) 0.3571(2) 0.0791(15) Uani d . 1 . C
  H44A 0.3305(5) 0.0574(4) 0.3939(2) 0.080 Uiso d R 1 . H
  C45 0.2575(4) 0.0964(3) 0.3072(2) 0.0661(12) Uani d . 1 . C
  H45A 0.1987(4) 0.0614(3) 0.3085(2) 0.080 Uiso d R 1 . H
  C46 0.2630(3) 0.1496(3) 0.2538(2) 0.0529(10) Uani d . 1 . C
  H46A 0.2082(3) 0.1513(3) 0.2183(2) 0.080 Uiso d R 1 . H
  C51 0.3069(3) 0.3933(3) 0.2111(2) 0.0431(8) Uani d . 1 . C
  C52 0.3375(3) 0.4816(3) 0.1922(2) 0.0607(11) Uani d . 1 . C
  H52A 0.3817(3) 0.4828(3) 0.1643(2) 0.080 Uiso d R 1 . H
  C53 0.3048(4) 0.5673(3) 0.2131(3) 0.079(2) Uani d . 1 . C
  H53A 0.3263(4) 0.6277(3) 0.1994(3) 0.080 Uiso d R 1 . H
  C54 0.2418(4) 0.5663(4) 0.2531(3) 0.079(2) Uani d . 1 . C
  H54A 0.2207(4) 0.6256(4) 0.2685(3) 0.080 Uiso d R 1 . H
  C55 0.2096(4) 0.4801(4) 0.2714(2) 0.0713(13) Uani d . 1 . C
  H55A 0.1643(4) 0.4794(4) 0.2985(2) 0.080 Uiso d R 1 . H
  C56 0.2414(3) 0.3940(3) 0.2506(2) 0.0552(10) Uani d . 1 . C
  H56A 0.2182(3) 0.3340(3) 0.2636(2) 0.080 Uiso d R 1 . H
  C61 0.4781(3) 0.2984(3) 0.1848(2) 0.0441(9) Uani d . 1 . C
  C62 0.5187(3) 0.2496(3) 0.1416(2) 0.0508(9) Uani d . 1 . C
  H62A 0.4780(3) 0.2082(3) 0.1114(2) 0.080 Uiso d R 1 . H
  C63 0.6177(3) 0.2607(4) 0.1417(2) 0.0656(12) Uani d . 1 . C
  H63A 0.6458(3) 0.2268(4) 0.1116(2) 0.080 Uiso d R 1 . H
  C64 0.6756(3) 0.3206(4) 0.1847(3) 0.0713(13) Uani d . 1 . C
  H64A 0.7440(3) 0.3281(4) 0.1847(3) 0.080 Uiso d R 1 . H
  C65 0.6366(3) 0.3696(4) 0.2277(2) 0.0700(13) Uani d . 1 . C
  H65A 0.6777(3) 0.4110(4) 0.2578(2) 0.080 Uiso d R 1 . H
  C66 0.5384(3) 0.3592(3) 0.2281(2) 0.0579(11) Uani d . 1 . C
  H66A 0.5109(3) 0.3940(3) 0.2581(2) 0.080 Uiso d R 1 . H
  C01 0.0303(5) 0.0237(6) 0.1515(4) 0.112(3) Uani d . 1 . C
  C02 0.0248(5) -0.0057(5) 0.0876(4) 0.103(2) Uani d . 1 . C
  C03 0.5416(6) 0.8751(9) 0.0422(4) 0.097(3) Uani d . 1 . C
  C04 0.5069(8) 0.8294(11) 0.0059(4) 0.136(5) Uani d . 1 . C
  N01 0.0311(6) 0.0529(6) 0.2031(3) 0.156(3) Uani d . 1 . N
  N02 0.5881(6) 0.9364(8) 0.0942(4) 0.125(3) Uani d . 1 . N
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 0.0417(2) 0.0297(2) 0.0363(2) 0.00082(11) 0.00448(11) -0.00075(10)
  S1 0.0595(6) 0.0358(5) 0.0434(5) 0.0028(4) -0.0030(4) -0.0043(4)
  S2 0.0708(7) 0.0342(5) 0.0469(5) 0.0060(4) -0.0044(5) -0.0004(4)
  N1 0.087(3) 0.053(2) 0.087(3) 0.008(2) -0.005(2) 0.007(2)
  N2 0.122(4) 0.073(3) 0.088(3) 0.006(3) -0.023(3) -0.031(3)
  P1 0.0380(5) 0.0318(5) 0.0396(5) 0.0005(4) 0.0073(4) 0.0004(4)
  P2 0.0421(5) 0.0354(5) 0.0355(5) -0.0023(4) 0.0062(4) -0.0008(4)
  C1 0.042(2) 0.039(2) 0.047(2) 0.001(2) 0.009(2) -0.004(2)
  C2 0.050(2) 0.038(2) 0.056(2) 0.001(2) 0.005(2) -0.006(2)
  C3 0.057(2) 0.041(2) 0.065(3) -0.001(2) 0.006(2) -0.004(2)
  C4 0.070(3) 0.039(2) 0.077(3) 0.007(2) -0.001(2) -0.012(2)
  C11 0.040(2) 0.034(2) 0.041(2) -0.0021(15) 0.0075(15) -0.0016(15)
  C12 0.056(2) 0.042(2) 0.063(3) -0.004(2) 0.013(2) 0.008(2)
  C13 0.087(3) 0.041(2) 0.070(3) -0.001(2) 0.026(2) 0.005(2)
  C14 0.095(4) 0.055(3) 0.060(3) -0.028(3) 0.034(3) -0.007(2)
  C15 0.058(3) 0.082(3) 0.055(3) -0.028(2) 0.018(2) -0.010(2)
  C16 0.045(2) 0.056(2) 0.045(2) -0.005(2) 0.010(2) 0.001(2)
  C21 0.044(2) 0.029(2) 0.044(2) 0.0004(14) 0.005(2) 0.0005(14)
  C22 0.055(2) 0.052(2) 0.045(2) 0.002(2) 0.010(2) 0.002(2)
  C23 0.085(3) 0.066(3) 0.047(2) -0.001(3) 0.012(2) -0.005(2)
  C24 0.085(4) 0.067(3) 0.054(3) -0.012(3) -0.009(2) -0.003(2)
  C25 0.053(3) 0.066(3) 0.071(3) -0.005(2) -0.004(2) -0.004(2)
  C26 0.044(2) 0.055(2) 0.054(2) -0.003(2) 0.004(2) -0.003(2)
  C31 0.040(2) 0.041(2) 0.042(2) 0.002(2) 0.0071(15) -0.001(2)
  C32 0.062(3) 0.047(2) 0.063(3) -0.004(2) 0.025(2) -0.004(2)
  C33 0.063(3) 0.065(3) 0.068(3) -0.010(2) 0.028(2) -0.006(2)
  C34 0.055(3) 0.081(3) 0.066(3) 0.002(2) 0.023(2) -0.016(3)
  C35 0.061(3) 0.058(3) 0.068(3) 0.012(2) 0.015(2) -0.016(2)
  C36 0.049(2) 0.041(2) 0.053(2) 0.006(2) 0.008(2) -0.004(2)
  C41 0.048(2) 0.036(2) 0.039(2) 0.002(2) 0.010(2) -0.0005(15)
  C42 0.062(3) 0.066(3) 0.056(3) -0.006(2) 0.000(2) 0.013(2)
  C43 0.105(4) 0.086(4) 0.059(3) -0.005(3) -0.012(3) 0.029(3)
  C44 0.122(5) 0.065(3) 0.051(3) 0.001(3) 0.022(3) 0.021(2)
  C45 0.082(3) 0.057(3) 0.068(3) -0.010(2) 0.035(3) 0.005(2)
  C46 0.057(2) 0.050(2) 0.053(2) -0.003(2) 0.015(2) 0.002(2)
  C51 0.049(2) 0.038(2) 0.038(2) 0.001(2) 0.001(2) -0.002(2)
  C52 0.076(3) 0.048(2) 0.057(3) -0.001(2) 0.013(2) 0.002(2)
  C53 0.100(4) 0.037(2) 0.091(4) -0.001(2) 0.002(3) -0.006(2)
  C54 0.089(4) 0.055(3) 0.086(4) 0.019(3) 0.007(3) -0.024(3)
  C55 0.068(3) 0.070(3) 0.076(3) 0.017(2) 0.019(2) -0.017(3)
  C56 0.055(2) 0.052(2) 0.059(2) 0.006(2) 0.012(2) -0.006(2)
  C61 0.043(2) 0.046(2) 0.042(2) -0.005(2) 0.008(2) 0.004(2)
  C62 0.051(2) 0.050(2) 0.053(2) 0.003(2) 0.015(2) 0.003(2)
  C63 0.061(3) 0.068(3) 0.074(3) 0.003(2) 0.029(2) 0.006(2)
  C64 0.048(2) 0.083(3) 0.085(4) -0.014(2) 0.019(2) 0.012(3)
  C65 0.057(3) 0.080(3) 0.070(3) -0.024(2) 0.009(2) -0.002(3)
  C66 0.060(3) 0.061(3) 0.054(2) -0.017(2) 0.016(2) -0.007(2)
  C01 0.082(4) 0.116(6) 0.123(6) -0.046(4) -0.008(4) 0.061(5)
  C02 0.106(5) 0.100(5) 0.103(5) -0.013(4) 0.022(4) 0.004(4)
  C03 0.061(5) 0.185(10) 0.051(4) -0.014(5) 0.026(4) 0.006(6)
  C04 0.105(7) 0.255(15) 0.058(5) -0.075(9) 0.038(5) -0.051(7)
  N01 0.158(6) 0.195(8) 0.101(5) -0.077(5) -0.002(5) 0.053(5)
  N02 0.108(6) 0.180(9) 0.089(5) -0.007(6) 0.026(5) -0.012(6)
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 . 2.2968(10) yes
  Pd1 S1 . 2.3297(10) yes
  Pd1 P2 . 2.3401(11) yes
  Pd1 S2 . 2.3542(11) yes
  S1 C1 . 1.727(4) yes
  S2 C1 . 1.729(4) yes
  N1 C3 . 1.145(6) yes
  N2 C4 . 1.151(6) yes
  P1 C11 . 1.808(4) yes
  P1 C31 . 1.827(4) yes
  P1 C21 . 1.836(4) yes
  P2 C41 . 1.823(4) yes
  P2 C61 . 1.825(4) yes
  P2 C51 . 1.830(4) yes
  C1 C2 . 1.375(5) yes
  C2 C3 . 1.418(6) yes
  C2 C4 . 1.426(6) yes
  C11 C16 . 1.389(5) ?
  C11 C12 . 1.397(5) ?
  C12 C13 . 1.369(6) ?
  C13 C14 . 1.374(7) ?
  C14 C15 . 1.372(7) ?
  C15 C16 . 1.385(6) ?
  C21 C22 . 1.388(5) ?
  C21 C26 . 1.392(5) ?
  C22 C23 . 1.378(6) ?
  C23 C24 . 1.387(7) ?
  C24 C25 . 1.350(7) ?
  C25 C26 . 1.390(6) ?
  C31 C36 . 1.383(5) ?
  C31 C32 . 1.384(5) ?
  C32 C33 . 1.384(6) ?
  C33 C34 . 1.380(6) ?
  C34 C35 . 1.382(7) ?
  C35 C36 . 1.389(6) ?
  C41 C46 . 1.385(5) ?
  C41 C42 . 1.390(5) ?
  C42 C43 . 1.379(7) ?
  C43 C44 . 1.368(8) ?
  C44 C45 . 1.353(7) ?
  C45 C46 . 1.397(6) ?
  C51 C52 . 1.390(6) ?
  C51 C56 . 1.389(6) ?
  C52 C53 . 1.387(7) ?
  C53 C54 . 1.371(8) ?
  C54 C55 . 1.368(8) ?
  C55 C56 . 1.385(6) ?
  C61 C62 . 1.380(5) ?
  C61 C66 . 1.400(5) ?
  C62 C63 . 1.390(6) ?
  C63 C64 . 1.373(7) ?
  C64 C65 . 1.368(7) ?
  C65 C66 . 1.379(6) ?
  C01 N01 . 1.195(11) ?
  C01 C02 . 1.438(11) ?
  C03 C04 . 1.045(12) ?
  C03 N02 . 1.452(13) ?