#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2008343.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_2008343
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  494
_journal_page_last  496
_publ_section_title
;
[Bis(diphenylphosphino)methane]dinitratopalladium(II)
tris(deuteriochloroform) solvate
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Rath, Nigam P. '
  'Stockland Jr, Robert A.'
  'Anderson^*^, Gordon K.'
_chemical_formula_moiety  'C25 H22  N2 O6 P2 Pd .3(Cl D1 Cl3)'
_chemical_formula_sum  'C28 H22 D3 Cl9 N2 O6 P2 Pd'
_chemical_formula_iupac  '[Pd (N O3)2 (C25 H22 P2)], 3C D Cl3'
_chemical_formula_weight  975.80
_symmetry_cell_setting  Monoclinic
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  13.9841(2)
_cell_length_b  16.8118(2)
_cell_length_c  16.8033(2)
_cell_angle_alpha  90.
_cell_angle_beta  93.8580(10)
_cell_angle_gamma  90.
_cell_volume  3941.47(9)
_cell_formula_units_Z  4
_cell_measurement_temperature  203(2)
_exptl_crystal_density_diffrn  1.645
_diffrn_ambient_temperature  203(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 0.433882(15) 0.510369(12) 0.696876(12) 0.02900(7) Uani d . 1 . . Pd
  P1 0.33914(5) 0.40781(4) 0.66325(4) 0.03195(15) Uani d . 1 . . P
  P2 0.50455(5) 0.40086(4) 0.74813(4) 0.03147(15) Uani d . 1 . . P
  O1 0.34452(15) 0.60166(13) 0.64480(13) 0.0403(5) Uani d . 1 . . O
  O2 0.43965(18) 0.59291(16) 0.54807(15) 0.0508(6) Uani d . 1 . . O
  O3 0.3242(2) 0.67883(18) 0.54230(17) 0.0622(7) Uani d . 1 . . O
  O4 0.52940(15) 0.60319(12) 0.72952(13) 0.0387(5) Uani d . 1 . . O
  O5 0.60351(18) 0.53837(14) 0.82786(14) 0.0468(5) Uani d . 1 . . O
  O6 0.65176(19) 0.65381(15) 0.79483(19) 0.0596(7) Uani d . 1 . . O
  N1 0.37042(18) 0.62469(16) 0.57583(16) 0.0392(6) Uani d . 1 . . N
  N2 0.59649(18) 0.59757(15) 0.78589(15) 0.0351(5) Uani d . 1 . . N
  C1 0.4323(2) 0.33253(18) 0.68292(19) 0.0377(6) Uani d . 1 . . C
  H1A 0.4641 0.3167 0.6351 0.045 Uiso calc R 1 . . H
  H1B 0.4099 0.2857 0.7109 0.045 Uiso calc R 1 . . H
  C2 0.2907(2) 0.39998(18) 0.56175(18) 0.0351(6) Uani d . 1 . . C
  C3 0.1986(3) 0.3740(4) 0.5432(3) 0.0817(17) Uani d . 1 . . C
  H3 0.1577 0.3619 0.5836 0.098 Uiso calc R 1 . . H
  C4 0.1672(4) 0.3659(5) 0.4631(3) 0.115(3) Uani d . 1 . . C
  H4 0.1046 0.3478 0.4498 0.138 Uiso calc R 1 . . H
  C5 0.2249(4) 0.3837(3) 0.4041(3) 0.0786(14) Uani d . 1 . . C
  H5 0.2026 0.3773 0.3505 0.094 Uiso calc R 1 . . H
  C6 0.3147(3) 0.4106(3) 0.4226(2) 0.0601(10) Uani d . 1 . . C
  H6 0.3549 0.4230 0.3817 0.072 Uiso calc R 1 . . H
  C7 0.3477(3) 0.4201(2) 0.50133(19) 0.0463(8) Uani d . 1 . . C
  H7 0.4095 0.4404 0.5137 0.056 Uiso calc R 1 . . H
  C8 0.2445(2) 0.39288(19) 0.72875(18) 0.0379(6) Uani d . 1 . . C
  C9 0.2192(4) 0.3199(3) 0.7544(4) 0.096(2) Uani d . 1 . . C
  H9 0.2534 0.2747 0.7397 0.115 Uiso calc R 1 . . H
  C10 0.1427(5) 0.3120(3) 0.8025(5) 0.121(3) Uani d . 1 . . C
  H10 0.1246 0.2610 0.8189 0.146 Uiso calc R 1 . . H
  C11 0.0941(4) 0.3758(3) 0.8258(3) 0.0759(14) Uani d . 1 . . C
  H11 0.0427 0.3695 0.8585 0.091 Uiso calc R 1 . . H
  C12 0.1193(4) 0.4489(3) 0.8021(4) 0.0869(17) Uani d . 1 . . C
  H12 0.0853 0.4937 0.8181 0.104 Uiso calc R 1 . . H
  C13 0.1953(3) 0.4583(3) 0.7542(3) 0.0705(13) Uani d . 1 . . C
  H13 0.2136 0.5096 0.7389 0.085 Uiso calc R 1 . . H
  C14 0.6296(2) 0.38456(18) 0.73369(18) 0.0367(6) Uani d . 1 . . C
  C15 0.6613(3) 0.3944(2) 0.6578(2) 0.0511(8) Uani d . 1 . . C
  H15 0.6175 0.4081 0.6151 0.061 Uiso calc R 1 . . H
  C16 0.7572(3) 0.3842(3) 0.6451(3) 0.0662(11) Uani d . 1 . . C
  H16 0.7787 0.3911 0.5938 0.079 Uiso calc R 1 . . H
  C17 0.8209(3) 0.3638(3) 0.7077(3) 0.0720(12) Uani d . 1 . . C
  H17 0.8861 0.3571 0.6991 0.086 Uiso calc R 1 . . H
  C18 0.7897(3) 0.3532(3) 0.7823(3) 0.0768(14) Uani d . 1 . . C
  H18 0.8335 0.3387 0.8247 0.092 Uiso calc R 1 . . H
  C19 0.6941(3) 0.3636(3) 0.7958(2) 0.0582(10) Uani d . 1 . . C
  H19 0.6730 0.3563 0.8473 0.070 Uiso calc R 1 . . H
  C20 0.4761(2) 0.37520(17) 0.84784(17) 0.0349(6) Uani d . 1 . . C
  C21 0.4816(3) 0.2961(2) 0.8721(2) 0.0489(8) Uani d . 1 . . C
  H21 0.5043 0.2571 0.8380 0.059 Uiso calc R 1 . . H
  C22 0.4536(3) 0.2751(2) 0.9464(2) 0.0605(10) Uani d . 1 . . C
  H22 0.4579 0.2218 0.9631 0.073 Uiso calc R 1 . . H
  C23 0.4192(3) 0.3321(2) 0.9965(2) 0.0569(9) Uani d . 1 . . C
  H23 0.4001 0.3175 1.0470 0.068 Uiso calc R 1 . . H
  C24 0.4129(3) 0.4103(2) 0.9725(2) 0.0524(9) Uani d . 1 . . C
  H24 0.3893 0.4489 1.0066 0.063 Uiso calc R 1 . . H
  C25 0.4414(2) 0.43224(19) 0.89817(19) 0.0409(7) Uani d . 1 . . C
  H25 0.4371 0.4857 0.8819 0.049 Uiso calc R 1 . . H
  C1S 0.1192(3) 0.6549(3) 0.5983(3) 0.0689(12) Uani d . 1 . . C
  H1S 0.1875 0.6623 0.6164 0.083 Uiso d R 1 A . H
  Cl1 0.08537(11) 0.73371(9) 0.53545(9) 0.0898(4) Uani d . 1 A 1 Cl
  Cl2 0.05291(10) 0.65486(11) 0.68190(8) 0.0919(4) Uani d . 1 A 1 Cl
  Cl3 0.1113(3) 0.56453(14) 0.55002(19) 0.0862(10) Uani d P 0.822(14) A 1 Cl
  Cl3' 0.071(2) 0.5744(19) 0.524(2) 0.203(12) Uani d P 0.178(14) A 2 Cl
  C2S 0.2847(4) 0.6773(3) 0.9096(3) 0.0668(11) Uani d . 1 . . C
  H2S 0.2890 0.7323 0.9307 0.080 Uiso calc R 1 . . H
  Cl4 0.31900(13) 0.61193(10) 0.98594(8) 0.0938(4) Uani d . 1 . . Cl
  Cl5 0.36159(16) 0.66824(9) 0.83267(10) 0.1167(7) Uani d . 1 . . Cl
  Cl6 0.16554(14) 0.65799(12) 0.87609(13) 0.1280(7) Uani d . 1 . . Cl
  C3S 0.1583(3) 0.0875(2) 0.60672(19) 0.0795(15) Uani d D 1 . . C
  H3S 0.2272 0.0765 0.6191 0.095 Uiso d R 1 B . H
  Cl7 0.1083(2) 0.0839(3) 0.69458(14) 0.1264(14) Uani d PD 0.717(4) B 1 Cl
  Cl8 0.1542(3) 0.17419(19) 0.55659(19) 0.1419(14) Uani d PD 0.717(4) B 1 Cl
  Cl9 0.1161(3) 0.00850(18) 0.54597(16) 0.1401(14) Uani d PD 0.717(4) B 1 Cl
  Cl7' 0.1315(9) 0.0211(8) 0.6755(9) 0.222(8) Uani d PD 0.283(4) B 2 Cl
  Cl8' 0.1450(8) 0.1051(8) 0.5087(3) 0.176(5) Uani d PD 0.283(4) B 2 Cl
  Cl9' 0.0887(6) 0.1687(4) 0.6353(7) 0.170(5) Uani d PD 0.283(4) B 2 Cl
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 0.03050(12) 0.02941(12) 0.02672(11) 0.00089(8) -0.00086(8) 0.00265(8)
  P1 0.0317(3) 0.0333(4) 0.0306(3) -0.0018(3) 0.0004(3) -0.0008(3)
  P2 0.0365(4) 0.0299(3) 0.0274(3) 0.0036(3) -0.0026(3) 0.0004(3)
  O1 0.0375(11) 0.0443(12) 0.0391(11) 0.0078(9) 0.0032(9) 0.0124(9)
  O2 0.0486(13) 0.0598(15) 0.0452(13) 0.0055(11) 0.0115(11) 0.0053(11)
  O3 0.0547(15) 0.0664(17) 0.0647(17) 0.0091(13) -0.0023(13) 0.0322(14)
  O4 0.0385(11) 0.0347(11) 0.0419(12) -0.0037(9) -0.0052(9) 0.0062(9)
  O5 0.0588(14) 0.0413(12) 0.0385(12) -0.0058(11) -0.0098(11) 0.0055(10)
  O6 0.0524(15) 0.0434(14) 0.0810(19) -0.0124(11) -0.0107(13) 0.0007(13)
  N1 0.0365(13) 0.0403(14) 0.0397(14) -0.0025(11) -0.0046(11) 0.0101(11)
  N2 0.0359(12) 0.0329(12) 0.0367(13) -0.0010(10) 0.0036(10) -0.0053(10)
  C1 0.0406(16) 0.0338(15) 0.0378(15) 0.0023(12) -0.0031(12) -0.0063(12)
  C2 0.0317(14) 0.0404(15) 0.0329(14) -0.0018(11) -0.0007(11) -0.0015(12)
  C3 0.052(2) 0.146(5) 0.046(2) -0.042(3) -0.0025(18) -0.004(3)
  C4 0.070(3) 0.208(8) 0.064(3) -0.059(4) -0.023(3) -0.010(4)
  C5 0.087(3) 0.108(4) 0.038(2) -0.020(3) -0.017(2) 0.000(2)
  C6 0.079(3) 0.069(3) 0.0335(17) -0.010(2) 0.0101(17) -0.0046(16)
  C7 0.0448(17) 0.059(2) 0.0357(16) -0.0092(15) 0.0074(13) -0.0075(14)
  C8 0.0424(16) 0.0375(15) 0.0343(15) -0.0015(12) 0.0058(12) 0.0013(12)
  C9 0.114(4) 0.038(2) 0.146(5) 0.007(2) 0.086(4) 0.013(3)
  C10 0.141(5) 0.058(3) 0.179(7) 0.008(3) 0.114(5) 0.038(4)
  C11 0.073(3) 0.076(3) 0.085(3) -0.001(2) 0.046(3) 0.011(3)
  C12 0.080(3) 0.065(3) 0.123(4) 0.015(2) 0.058(3) 0.004(3)
  C13 0.065(3) 0.046(2) 0.106(4) 0.0069(19) 0.043(3) 0.012(2)
  C14 0.0369(15) 0.0371(15) 0.0355(15) 0.0043(12) -0.0014(12) -0.0021(12)
  C15 0.0474(19) 0.066(2) 0.0393(17) -0.0018(17) 0.0012(14) 0.0083(16)
  C16 0.055(2) 0.086(3) 0.060(2) -0.005(2) 0.0173(19) -0.002(2)
  C17 0.042(2) 0.093(3) 0.082(3) 0.009(2) 0.008(2) -0.006(3)
  C18 0.045(2) 0.111(4) 0.072(3) 0.024(2) -0.013(2) 0.001(3)
  C19 0.052(2) 0.084(3) 0.0381(18) 0.0169(19) -0.0045(15) 0.0028(18)
  C20 0.0406(15) 0.0328(14) 0.0311(14) 0.0026(12) -0.0003(11) 0.0031(11)
  C21 0.070(2) 0.0323(16) 0.0448(18) 0.0068(15) 0.0070(16) 0.0040(13)
  C22 0.084(3) 0.0400(18) 0.058(2) 0.0038(18) 0.008(2) 0.0190(16)
  C23 0.067(2) 0.061(2) 0.0439(19) 0.0030(19) 0.0156(17) 0.0176(17)
  C24 0.068(2) 0.049(2) 0.0415(18) 0.0062(17) 0.0170(16) 0.0013(15)
  C25 0.0530(18) 0.0336(15) 0.0366(15) 0.0033(13) 0.0062(13) 0.0037(12)
  C1S 0.045(2) 0.083(3) 0.080(3) 0.009(2) 0.012(2) 0.009(2)
  Cl1 0.0884(9) 0.0852(9) 0.0952(9) 0.0011(7) 0.0013(7) 0.0271(7)
  Cl2 0.0816(8) 0.1331(13) 0.0611(7) 0.0147(8) 0.0040(6) 0.0068(7)
  Cl3 0.0847(16) 0.0694(12) 0.1077(17) 0.0015(10) 0.0303(12) -0.0021(12)
  Cl3' 0.100(13) 0.24(2) 0.28(2) -0.053(12) 0.076(14) -0.201(19)
  C2S 0.096(3) 0.054(2) 0.051(2) 0.012(2) 0.007(2) -0.0120(18)
  Cl4 0.1252(12) 0.0942(10) 0.0606(7) 0.0151(9) -0.0032(7) 0.0026(6)
  Cl5 0.1943(19) 0.0765(9) 0.0877(10) 0.0238(10) 0.0708(11) 0.0025(7)
  Cl6 0.1163(13) 0.1253(14) 0.1344(15) 0.0242(11) -0.0504(12) -0.0464(12)
  C3S 0.052(2) 0.125(5) 0.061(3) 0.002(3) -0.006(2) 0.004(3)
  Cl7 0.116(2) 0.193(3) 0.0746(14) -0.053(2) 0.0358(13) -0.0362(17)
  Cl8 0.196(3) 0.121(2) 0.103(2) 0.003(2) -0.032(2) 0.0220(17)
  Cl9 0.210(4) 0.122(2) 0.0821(16) 0.016(2) -0.0339(18) -0.0424(15)
  Cl7' 0.170(10) 0.140(9) 0.36(2) 0.016(7) 0.073(11) 0.127(11)
  Cl8' 0.184(9) 0.258(14) 0.085(5) 0.041(9) 0.010(5) -0.011(6)
  Cl9' 0.118(6) 0.137(7) 0.260(13) -0.014(5) 0.050(7) 0.040(7)
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 O4 . 2.103(2) yes
  Pd1 O1 . 2.130(2) yes
  Pd1 P1 . 2.2241(8) yes
  Pd1 P2 . 2.2345(7) yes
  P1 C8 . 1.795(3) ?
  P1 C2 . 1.797(3) ?
  P1 C1 . 1.831(3) ?
  P1 P2 . 2.6371(11) ?
  P2 C20 . 1.801(3) ?
  P2 C14 . 1.803(3) ?
  P2 C1 . 1.842(3) ?
  O1 N1 . 1.296(3) ?
  O2 N1 . 1.225(4) ?
  O3 N1 . 1.231(4) ?
  O4 N2 . 1.291(3) ?
  O5 N2 . 1.220(3) ?
  O6 N2 . 1.224(3) ?
  C2 C7 . 1.375(4) ?
  C2 C3 . 1.375(5) ?
  C3 C4 . 1.393(6) ?
  C4 C5 . 1.353(7) ?
  C5 C6 . 1.352(6) ?
  C6 C7 . 1.380(5) ?
  C8 C9 . 1.355(5) ?
  C8 C13 . 1.379(5) ?
  C9 C10 . 1.390(6) ?
  C10 C11 . 1.343(7) ?
  C11 C12 . 1.346(7) ?
  C12 C13 . 1.384(6) ?
  C14 C19 . 1.378(5) ?
  C14 C15 . 1.388(5) ?
  C15 C16 . 1.383(5) ?
  C16 C17 . 1.375(6) ?
  C17 C18 . 1.367(7) ?
  C18 C19 . 1.383(6) ?
  C20 C25 . 1.388(4) ?
  C20 C21 . 1.391(4) ?
  C21 C22 . 1.380(5) ?
  C22 C23 . 1.383(6) ?
  C23 C24 . 1.375(5) ?
  C24 C25 . 1.386(5) ?
  C1S Cl3 . 1.722(6) ?
  C1S Cl2 . 1.735(5) ?
  C1S Cl1 . 1.740(5) ?
  C1S Cl3' . 1.932(19) ?
  C2S Cl4 . 1.731(5) ?
  C2S Cl5 . 1.743(5) ?
  C2S Cl6 . 1.753(5) ?
  C3S Cl7' . 1.668(5) ?
  C3S Cl8' . 1.671(5) ?
  C3S Cl7 . 1.676(3) ?
  C3S Cl8 . 1.682(4) ?
  C3S Cl9 . 1.753(4) ?
  C3S Cl9' . 1.761(5) ?