data_2009005
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  1646
_journal_page_last  1647
_publ_section_title
;
Dibromo[propane-1,3-diylbis(diphenylphosphine)-P,P']palladium(II)
;
loop_
_publ_author_name
  "Jos\'e M. Vila*"
  'Juan M. Ortigueira'
  "Margarita L\'opez"
  "Jesus J. Fern\'andez"
  "Alberto Fern\'andez"
_chemical_formula_moiety  'C27 H26 Br2 P2 Pd'
_chemical_formula_sum  'C27 H26 Br2 P2 Pd'
_chemical_formula_iupac  '[Pd Br2 (C27 H26 P2)]'
_chemical_formula_weight  678.64
_symmetry_cell_setting  Triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  8.6829(13)
_cell_length_b  10.7510(16)
_cell_length_c  14.420(2)
_cell_angle_alpha  88.617(13)
_cell_angle_beta  80.841(11)
_cell_angle_gamma  73.689(11)
_cell_volume  1275.1(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.768
_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  .40052(5)  .66115(4)  .25632(3)  .02336(13) Uani d . 1 . . Pd
  Br1  .65985(8)  .49501(7)  .26698(5)  .0508(2) Uani d . 1 . . Br
  Br2  .54615(8)  .82978(6)  .22936(5)  .04121(19) Uani d . 1 . . Br
  P1  .26093(19)  .51259(15)  .28522(10)  .0273(4) Uani d . 1 . . P
  P2  .17722(19)  .80930(14)  .22180(10)  .0275(4) Uani d . 1 . . P
  C1  .0558(7)  .5728(6)  .3527(4)  .0399(16) Uani d . 1 . . C
  H1A  -.0029  .5102  .3450  .048 Uiso calc R 1 . . H
  H1B  .0662  .5743  .4186  .048 Uiso calc R 1 . . H
  C2  -.0489(7)  .7058(6)  .3298(5)  .0463(17) Uani d . 1 . . C
  H2A  -.0424  .7682  .3755  .056 Uiso calc R 1 . . H
  H2B  -.1610  .7031  .3380  .056 Uiso calc R 1 . . H
  C3  -.0067(7)  .7556(6)  .2320(4)  .0356(15) Uani d . 1 . . C
  H3A  -.0965  .8273  .2190  .043 Uiso calc R 1 . . H
  H3B  .0096  .6871  .1858  .043 Uiso calc R 1 . . H
  C4  .2398(7)  .4443(5)  .1755(4)  .0294(13) Uani d . 1 . . C
  C5  .1048(9)  .4113(8)  .1624(5)  .070(3) Uani d . 1 . . C
  H5A  .0191  .4208  .2119  .084 Uiso calc R 1 . . H
  C6  .0938(11)  .3640(10)  .0767(6)  .093(3) Uani d . 1 . . C
  H6A  -.0004  .3429  .0693  .111 Uiso calc R 1 . . H
  C7  .2152(10)  .3472(7)  .0031(5)  .059(2) Uani d . 1 . . C
  H7A  .2056  .3158  -.0546  .071 Uiso calc R 1 . . H
  C8  .3510(10)  .3775(8)  .0159(5)  .061(2) Uani d . 1 . . C
  H8A  .4366  .3658  -.0338  .074 Uiso calc R 1 . . H
  C9  .3663(8)  .4259(7)  .1015(4)  .052(2) Uani d . 1 . . C
  H9A  .4614  .4457  .1088  .063 Uiso calc R 1 . . H
  C10  .3521(7)  .3762(6)  .3547(4)  .0324(14) Uani d . 1 . . C
  C11  .4071(8)  .2514(6)  .3189(4)  .0418(16) Uani d . 1 . . C
  H11A  .3954  .2342  .2579  .050 Uiso calc R 1 . . H
  C12  .4798(9)  .1513(6)  .3736(5)  .0527(19) Uani d . 1 . . C
  H12A  .5189  .0673  .3487  .063 Uiso calc R 1 . . H
  C13  .4945(9)  .1751(7)  .4643(5)  .056(2) Uani d . 1 . . C
  H13A  .5411  .1072  .5013  .068 Uiso calc R 1 . . H
  C14  .4405(9)  .2984(7)  .5000(5)  .054(2) Uani d . 1 . . C
  H14A  .4515  .3142  .5614  .064 Uiso calc R 1 . . H
  C15  .3696(8)  .4006(6)  .4466(4)  .0435(17) Uani d . 1 . . C
  H15A  .3340  .4847  .4716  .052 Uiso calc R 1 . . H
  C16  .2150(7)  .8552(6)  .0999(4)  .0295(13) Uani d . 1 . . C
  C17  .2079(9)  .7714(7)  .0297(4)  .0491(18) Uani d . 1 . . C
  H17A  .1765  .6966  .0449  .059 Uiso calc R 1 . . H
  C18  .2486(10)  .8017(8)  -.0640(5)  .062(2) Uani d . 1 . . C
  H18A  .2426  .7467  -.1113  .075 Uiso calc R 1 . . H
  C19  .2964(9)  .9090(8)  -.0876(5)  .056(2) Uani d . 1 . . C
  H19A  .3237  .9272  -.1505  .068 Uiso calc R 1 . . H
  C20  .3046(8)  .9912(7)  -.0181(5)  .054(2) Uani d . 1 . . C
  H20A  .3372 1.0653  -.0338  .065 Uiso calc R 1 . . H
  C21  .2646(8)  .9637(6)  .0745(5)  .0444(17) Uani d . 1 . . C
  H21A  .2711 1.0195  .1210  .053 Uiso calc R 1 . . H
  C22  .1097(7)  .9567(5)  .2926(4)  .0320(14) Uani d . 1 . . C
  C23  .1709(8)  .9689(7)  .3737(4)  .0467(18) Uani d . 1 . . C
  H23A  .2538  .9017  .3916  .056 Uiso calc R 1 . . H
  C24  .1086(9) 1.0815(8)  .4283(5)  .066(2) Uani d . 1 . . C
  H24A  .1509 1.0896  .4825  .080 Uiso calc R 1 . . H
  C25  -.0135(10) 1.1800(8)  .4038(6)  .070(2) Uani d . 1 . . C
  H25A  -.0535 1.2555  .4407  .084 Uiso calc R 1 . . H
  C26  -.0776(10) 1.1685(7)  .3251(6)  .072(3) Uani d . 1 . . C
  H26A  -.1623 1.2357  .3091  .086 Uiso calc R 1 . . H
  C27  -.0176(9) 1.0574(7)  .2688(5)  .058(2) Uani d . 1 . . C
  H27A  -.0622 1.0500  .2154  .069 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
  Pd1  .0210(3)  .0231(2)  .0264(2)  -.00581(19)  -.00607(18)  .00046(18)
  Br1  .0316(4)  .0374(4)  .0798(6)  -.0021(3)  -.0123(4)  .0041(4)
  Br2  .0353(4)  .0387(4)  .0536(5)  -.0167(3)  -.0080(3)  .0051(3)
  P1  .0292(9)  .0282(9)  .0256(8)  -.0102(7)  -.0032(7)  .0001(7)
  P2  .0249(8)  .0279(9)  .0309(8)  -.0071(7)  -.0091(7)  .0028(7)
  C1  .038(4)  .046(4)  .034(4)  -.013(3)  .002(3)  -.007(3)
  C2  .030(4)  .052(4)  .056(5)  -.015(3)  .002(3)  .005(3)
  C3  .024(4)  .037(4)  .047(4)  -.008(3)  -.011(3)  .003(3)
  C4  .034(4)  .029(3)  .028(3)  -.012(3)  -.006(3)  .004(3)
  C5  .056(5)  .109(7)  .056(5)  -.054(5)  .013(4)  -.024(5)
  C6  .070(6)  .145(9)  .087(7)  -.064(7)  -.017(5)  -.047(6)
  C7  .061(5)  .069(5)  .043(4)  -.006(4)  -.019(4)  -.021(4)
  C8  .067(6)  .087(6)  .030(4)  -.027(5)  .003(4)  -.012(4)
  C9  .049(5)  .078(5)  .042(4)  -.039(4)  -.002(3)  -.015(4)
  C10  .036(4)  .034(4)  .028(3)  -.013(3)  -.003(3)  .005(3)
  C11  .056(5)  .033(4)  .039(4)  -.014(3)  -.013(3)  -.001(3)
  C12  .060(5)  .034(4)  .067(5)  -.012(4)  -.023(4)  .007(4)
  C13  .069(5)  .052(5)  .060(5)  -.027(4)  -.033(4)  .029(4)
  C14  .075(6)  .061(5)  .033(4)  -.024(4)  -.024(4)  .009(4)
  C15  .064(5)  .035(4)  .036(4)  -.020(4)  -.013(3)  .005(3)
  C16  .027(3)  .031(3)  .031(3)  -.006(3)  -.009(3)  .002(3)
  C17  .068(5)  .050(4)  .037(4)  -.024(4)  -.019(4)  .008(3)
  C18  .085(6)  .077(6)  .029(4)  -.028(5)  -.011(4)  .001(4)
  C19  .060(5)  .080(6)  .030(4)  -.023(5)  -.006(4)  .016(4)
  C20  .054(5)  .057(5)  .053(5)  -.018(4)  -.012(4)  .023(4)
  C21  .057(5)  .042(4)  .040(4)  -.018(4)  -.016(3)  .007(3)
  C22  .032(4)  .027(3)  .035(3)  -.008(3)  -.001(3)  .002(3)
  C23  .040(4)  .053(5)  .043(4)  -.009(3)  -.002(3)  -.010(3)
  C24  .055(5)  .078(6)  .064(5)  -.017(5)  .003(4)  -.039(5)
  C25  .068(6)  .046(5)  .086(7)  -.012(5)  .012(5)  -.025(5)
  C26  .066(6)  .039(5)  .089(7)  .014(4)  -.003(5)  .009(4)
  C27  .057(5)  .041(4)  .067(5)  .004(4)  -.021(4)  -.004(4)
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 P2 . 2.2535(16) Yes
  Pd1 P1 . 2.2557(16) Yes
  Pd1 Br1 . 2.4744(9) Yes
  Pd1 Br2 . 2.4767(9) Yes
  P1 C4 . 1.816(6) ?
  P1 C10 . 1.819(6) ?
  P1 C1 . 1.835(6) ?
  P2 C22 . 1.806(6) ?
  P2 C16 . 1.819(6) ?
  P2 C3 . 1.829(6) ?
  C1 C2 . 1.524(8) ?
  C2 C3 . 1.523(8) ?
  C4 C5 . 1.357(8) ?
  C4 C9 . 1.378(8) ?
  C5 C6 . 1.376(10) ?
  C6 C7 . 1.348(10) ?
  C7 C8 . 1.349(9) ?
  C8 C9 . 1.391(9) ?
  C10 C11 . 1.375(8) ?
  C10 C15 . 1.398(8) ?
  C11 C12 . 1.384(8) ?
  C12 C13 . 1.371(9) ?
  C13 C14 . 1.360(9) ?
  C14 C15 . 1.381(8) ?
  C16 C21 . 1.375(8) ?
  C16 C17 . 1.391(8) ?
  C17 C18 . 1.395(9) ?
  C18 C19 . 1.351(10) ?
  C19 C20 . 1.375(10) ?
  C20 C21 . 1.371(9) ?
  C22 C23 . 1.384(8) ?
  C22 C27 . 1.393(8) ?
  C23 C24 . 1.385(9) ?
  C24 C25 . 1.357(10) ?
  C25 C26 . 1.364(11) ?
  C26 C27 . 1.385(10) ?