data_2010668
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  e42
_journal_page_last  e43
_publ_section_title
;
An alkyl--palladium(II) complex with a bidentate phosphine ligand:
[1,3-bis(diphenylphosphino)propane-P,P']dimethylpalladium(II) toluene
hemisolvate
;
loop_
_publ_author_name
  'Abu-Surrah, Adnan S.'
  'Debaerdemaeker, Tony'
  'Huhn, Wolfgang'
  'Rieger, Bernhard'
  'Klinga, Martti'
  'Repo, Timo'
  'Leskel\"a, Markku'
_chemical_formula_sum  'C32.50 H36 P2 Pd'
_chemical_formula_iupac  '[Pd (C H3)2 (C27 H26 P2)], 0.5C7 H8'
_chemical_formula_weight  594.95
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  12.260(3)
_cell_length_b  15.025(2)
_cell_length_c  16.347(3)
_cell_angle_alpha  90.00
_cell_angle_beta  99.00(2)
_cell_angle_gamma  90.00
_cell_volume  2974.2(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.329
_diffrn_ambient_temperature  293(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  .112737(13)  .626486(12)  .218962(9)  .04119(7) Uani d . 1 . . Pd
  P1  .04181(5)  .56046(5)  .32618(3)  .04852(16) Uani d . 1 . . P
  P2  .24781(5)  .51983(4)  .21929(3)  .04253(14) Uani d . 1 . . P
  C1  .1380(2)  .4962(2)  .40105(14)  .0627(7) Uani d . 1 . . C
  H1A  .1919  .5375  .4326  .075 Uiso calc R 1 . . H
  H1B  .0961  .4673  .4409  .075 Uiso calc R 1 . . H
  C2  .2003(2)  .42523(19)  .36082(14)  .0582(7) Uani d . 1 . . C
  H2A  .1470  .3920  .3203  .070 Uiso calc R 1 . . H
  H2B  .2330  .3826  .4040  .070 Uiso calc R 1 . . H
  C3  .29190(19)  .46105(18)  .31673(14)  .0524(6) Uani d . 1 . . C
  H3A  .3392  .4105  .3056  .063 Uiso calc R 1 . . H
  H3B  .3382  .5020  .3550  .063 Uiso calc R 1 . . H
  C4  .38276(19)  .5544(2)  .19665(15)  .0575(7) Uani d . 1 . . C
  C5  .4223(3)  .6360(2)  .22433(19)  .0802(9) Uani d . 1 . . C
  H5  .3768  .6747  .2502  .096 Uiso calc R 1 . . H
  C6  .5282(3)  .6629(4)  .2151(3)  .1131(15) Uani d U 1 . . C
  H6  .5549  .7195  .2352  .136 Uiso calc R 1 . . H
  C7  .5926(3)  .6092(5)  .1780(3)  .1263(19) Uani d U 1 . . C
  H7  .6650  .6277  .1717  .152 Uiso calc R 1 . . H
  C8  .5551(3)  .5289(4)  .1493(3)  .1313(18) Uani d U 1 . . C
  H8  .6011  .4914  .1227  .158 Uiso calc R 1 . . H
  C9  .4490(3)  .5002(3)  .1585(2)  .0919(11) Uani d . 1 . . C
  H9  .4232  .4434  .1384  .110 Uiso calc R 1 . . H
  C10  .2057(2)  .43200(18)  .14431(14)  .0510(6) Uani d . 1 . . C
  C11  .2171(3)  .3432(2)  .16084(18)  .0748(8) Uani d . 1 . . C
  H11  .2500  .3243  .2145  .090 Uiso calc R 1 . . H
  C12  .1812(4)  .2797(3)  .1003(2)  .0979(11) Uani d . 1 . . C
  H12  .1878  .2181  .1133  .117 Uiso calc R 1 . . H
  C13  .1377(4)  .3056(3)  .0240(2)  .1121(14) Uani d U 1 . . C
  H13  .1158  .2623  -.0177  .135 Uiso calc R 1 . . H
  C14  .1246(5)  .3925(3)  .0059(2)  .1315(18) Uani d U 1 . . C
  H14  .0934  .4105  -.0485  .158 Uiso calc R 1 . . H
  C15  .1567(3)  .4562(2)  .06664(18)  .0946(12) Uani d U 1 . . C
  H15  .1445  .5174  .0539  .113 Uiso calc R 1 . . H
  C16  -.0167(2)  .63715(19)  .39387(15)  .0617(7) Uani d . 1 . . C
  C17  -.1268(3)  .6459(2)  .3978(2)  .0794(9) Uani d . 1 . . C
  H17  -.1791  .6080  .3659  .095 Uiso calc R 1 . . H
  C18  -.1622(4)  .7116(3)  .4495(3)  .0995(12) Uani d . 1 . . C
  H18  -.2384  .7169  .4534  .119 Uiso calc R 1 . . H
  C19  -.0891(5)  .7665(3)  .4932(2)  .1083(14) Uani d . 1 . . C
  H19  -.1140  .8108  .5273  .130 Uiso calc R 1 . . H
  C20  .0181(5)  .7596(3)  .4891(3)  .1299(17) Uani d . 1 . . C
  H20  .0694  .7992  .5198  .156 Uiso calc R 1 . . H
  C21  .0542(3)  .6949(3)  .4403(2)  .1053(13) Uani d . 1 . . C
  H21  .1311  .6900  .4387  .126 Uiso calc R 1 . . H
  C22  -.0661(2)  .47956(18)  .29188(16)  .0570(6) Uani d . 1 . . C
  C23  -.0948(2)  .4642(2)  .20833(18)  .0760(9) Uani d . 1 . . C
  H23  -.0593  .4967  .1702  .091 Uiso calc R 1 . . H
  C24  -.1752(3)  .4015(3)  .1787(3)  .0984(11) Uani d . 1 . . C
  H24  -.1939  .3913  .1209  .118 Uiso calc R 1 . . H
  C25  -.2265(3)  .3553(3)  .2329(3)  .1001(12) Uani d . 1 . . C
  H25  -.2825  .3135  .2129  .120 Uiso calc R 1 . . H
  C26  -.1985(3)  .3682(2)  .3149(3)  .0963(12) Uani d . 1 . . C
  H26  -.2343  .3347  .3523  .116 Uiso calc R 1 . . H
  C27  -.1184(3)  .4293(2)  .3456(2)  .0806(9) Uani d . 1 . . C
  H27  -.0990  .4371  .4037  .097 Uiso calc R 1 . . H
  C28  .1634(2)  .69323(19)  .11963(15)  .0620(7) Uani d . 1 . . C
  H28A  .2316  .6663  .1070  .074 Uiso calc R 1 . . H
  H28B  .1767  .7560  .1341  .074 Uiso calc R 1 . . H
  H28C  .1057  .6888  .0710  .074 Uiso calc R 1 . . H
  C29  -.0101(3)  .7237(2)  .21083(17)  .0710(8) Uani d . 1 . . C
  H29A  -.0825  .6950  .2074  .085 Uiso calc R 1 . . H
  H29B  -.0085  .7599  .1612  .085 Uiso calc R 1 . . H
  H29C  .0029  .7618  .2601  .085 Uiso calc R 1 . . H
  C31  -.0360(5)  .0013(6)  .0321(3)  .088(2) Uani d PD  .50 A 1 C
  C32  .0007(9)  .0733(6)  -.0073(6)  .073(4) Uani d PD  .50 A 1 C
  H32A  -.0164  .1326  .0085  .088 Uiso d PR  .50 A 1 H
  C33  .0666(6)  .0620(5)  -.0673(5)  .097(2) Uani d PD  .50 A 1 C
  H33A  .0907  .1117  -.0968  .116 Uiso d PR  .50 A 1 H
  C34  .1002(14)  -.0228(7)  -.0852(10)  .136(7) Uani d PD  .50 A 1 C
  H34A  .1499  -.0330  -.1241  .163 Uiso d PR  .50 A 1 H
  C35  .0558(7)  -.0957(5)  -.0509(7)  .119(3) Uani d PD  .50 A 1 C
  H35A  .0687  -.1554  -.0680  .143 Uiso d PR  .50 A 1 H
  C36  -.0100(14)  -.0839(7)  .0093(10)  .122(9) Uani d PD  .50 A 1 C
  H36A  -.0334  -.1332  .0396  .146 Uiso d PR  .50 A 1 H
  C37  -.0959(12)  .0141(9)  .1035(8)  .133(8) Uani d PD  .50 A 1 C
  H37A  -.1123  -.0457  .1181  .159 Uiso d PR  .50 A 1 H
  H37B  -.0537  .0431  .1504  .159 Uiso d PR  .50 A 1 H
  H37C  -.1635  .0461  .0869  .159 Uiso d PR  .50 A 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  .04594(11)  .03874(13)  .03946(10)  .00157(7)  .00850(7)  .00317(7)
  P1  .0540(4)  .0504(4)  .0442(3)  .0069(3)  .0171(3)  .0049(3)
  P2  .0406(3)  .0453(4)  .0421(3)  .0007(2)  .0077(2)  .0048(2)
  C1  .0715(17)  .078(2)  .0401(12)  .0157(14)  .0143(11)  .0148(12)
  C2  .0648(16)  .0618(19)  .0498(12)  .0147(13)  .0148(11)  .0192(11)
  C3  .0498(13)  .0577(18)  .0476(12)  .0079(11)  .0016(10)  .0082(11)
  C4  .0441(13)  .068(2)  .0614(14)  .0003(13)  .0116(11)  .0162(12)
  C5  .0681(18)  .095(3)  .0768(18)  -.0296(17)  .0093(15)  .0101(16)
  C6  .083(3)  .143(4)  .109(3)  -.055(3)  .001(2)  .037(3)
  C7  .059(2)  .178(5)  .143(4)  -.017(3)  .017(2)  .078(4)
  C8  .072(3)  .157(5)  .180(4)  .031(3)  .065(3)  .052(4)
  C9  .0637(19)  .093(3)  .128(3)  .0117(17)  .0421(19)  .018(2)
  C10  .0521(14)  .0494(18)  .0509(12)  .0035(11)  .0061(10)  .0010(10)
  C11  .106(2)  .054(2)  .0647(16)  .0010(16)  .0146(16)  .0015(13)
  C12  .149(4)  .054(2)  .093(2)  -.010(2)  .026(2)  -.0113(17)
  C13  .159(4)  .082(3)  .088(3)  -.019(3)  -.001(2)  -.028(2)
  C14  .211(5)  .091(4)  .072(2)  -.001(3)  -.043(3)  -.007(2)
  C15  .145(3)  .060(2)  .0649(17)  .009(2)  -.0245(19)  -.0052(14)
  C16  .0776(18)  .061(2)  .0527(13)  .0111(14)  .0303(13)  .0058(12)
  C17  .082(2)  .062(2)  .105(2)  .0143(16)  .0464(18)  .0121(16)
  C18  .110(3)  .082(3)  .124(3)  .031(2)  .075(3)  .026(2)
  C19  .159(4)  .092(3)  .089(2)  .026(3)  .064(3)  -.005(2)
  C20  .148(4)  .138(4)  .107(3)  .017(3)  .028(3)  -.062(3)
  C21  .103(3)  .120(4)  .096(2)  .010(2)  .025(2)  -.049(2)
  C22  .0540(14)  .0492(18)  .0722(16)  .0052(12)  .0233(12)  .0068(12)
  C23  .0651(18)  .084(2)  .0760(18)  -.0141(16)  .0028(14)  .0140(15)
  C24  .081(2)  .099(3)  .108(3)  -.024(2)  -.009(2)  .007(2)
  C25  .065(2)  .080(3)  .157(4)  -.0120(17)  .022(2)  -.001(2)
  C26  .097(3)  .056(2)  .153(4)  -.0095(18)  .069(3)  .007(2)
  C27  .100(2)  .058(2)  .095(2)  -.0030(18)  .0515(19)  .0064(16)
  C28  .0747(17)  .0520(18)  .0625(15)  -.0018(13)  .0200(13)  .0143(12)
  C29  .0845(19)  .066(2)  .0659(16)  .0284(16)  .0208(14)  .0102(13)
  C31  .058(4)  .134(8)  .062(4)  -.024(5)  -.019(3)  -.004(5)
  C32  .063(7)  .041(6)  .104(10)  -.007(5)  -.023(7)  -.001(6)
  C33  .079(5)  .098(7)  .109(6)  -.014(5)  .001(4)  .027(5)
  C34  .109(11)  .22(2)  .071(6)  .055(11)  -.005(6)  -.019(8)
  C35  .104(7)  .076(7)  .159(9)  .020(6)  -.037(7)  -.023(7)
  C36  .113(14)  .109(15)  .134(17)  -.034(11)  -.015(12)  .028(12)
  C37  .063(7)  .21(2)  .125(12)  -.040(10)  .002(7)  -.012(9)
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 C28 . 2.084(2) y
  Pd1 C29 . 2.087(3) y
  Pd1 P1 . 2.2999(7) y
  Pd1 P2 . 2.3038(7) y
  P1 C22 . 1.820(3) ?
  P1 C16 . 1.821(3) ?
  P1 C1 . 1.835(2) ?
  P2 C10 . 1.820(3) ?
  P2 C4 . 1.827(2) ?
  P2 C3 . 1.828(2) ?
  C1 C2 . 1.520(4) ?
  C2 C3 . 1.524(3) ?
  C4 C9 . 1.368(4) ?
  C4 C5 . 1.368(4) ?
  C5 C6 . 1.390(5) ?
  C6 C7 . 1.340(7) ?
  C7 C8 . 1.348(7) ?
  C8 C9 . 1.401(5) ?
  C10 C11 . 1.364(4) ?
  C10 C15 . 1.366(4) ?
  C11 C12 . 1.395(5) ?
  C12 C13 . 1.335(5) ?
  C13 C14 . 1.344(6) ?
  C14 C15 . 1.390(5) ?
  C16 C17 . 1.367(4) ?
  C16 C21 . 1.371(5) ?
  C17 C18 . 1.411(5) ?
  C18 C19 . 1.339(6) ?
  C19 C20 . 1.330(7) ?
  C20 C21 . 1.374(5) ?
  C22 C23 . 1.376(4) ?
  C22 C27 . 1.388(4) ?
  C23 C24 . 1.393(5) ?
  C24 C25 . 1.356(5) ?
  C25 C26 . 1.344(6) ?
  C26 C27 . 1.381(5) ?
  C31 C32 . 1.371(7) ?
  C31 C36 . 1.384(8) ?
  C31 C37 . 1.486(7) ?
  C32 C33 . 1.375(7) ?
  C33 C34 . 1.385(8) ?
  C34 C35 . 1.380(8) ?
  C35 C36 . 1.378(8) ?