data_2008882
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  1461
_journal_page_last  1463
_publ_section_title
;
(6-Chloropyridin-2-yl)iodobis(triphenylphosphine)palladium(II)
;
loop_
_publ_author_name
  'Cave, Gareth W. V.'
  'Errington, William'
  'Rourke, Jonathan P.'
_chemical_name_common
  'iodo(6-chloropyridin-2-yl)bis(triphenylphosphine)palladium(II)'
_chemical_formula_sum  'C41 H33 Cl I N P2 Pd'
_chemical_formula_iupac  '[Pd I (C5 H3 Cl N) (C18 H15 P1)2]'
_chemical_formula_weight  870.37
_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  12.1621(9)
_cell_length_b  14.7472(9)
_cell_length_c  20.8082(9)
_cell_angle_alpha  90.00
_cell_angle_beta  103.451(2)
_cell_angle_gamma  90.00
_cell_volume  3629.7(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  180(2)
_exptl_crystal_density_diffrn  1.593
_diffrn_ambient_temperature  180(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 0.60292(5) 0.76174(4) 0.06246(3) 0.02131(16) Uani d . 1 . . Pd
  I1 0.51889(5) 0.71088(4) -0.06304(3) 0.0467(2) Uani d . 1 . . I
  Cl1 0.8099(2) 0.98119(17) 0.26721(12) 0.0675(8) Uani d . 1 . . Cl
  P1 0.78704(16) 0.73170(13) 0.05371(9) 0.0244(4) Uani d . 1 . . P
  P2 0.42700(15) 0.79592(12) 0.08236(9) 0.0225(4) Uani d . 1 . . P
  C1 0.6648(6) 0.7833(5) 0.1611(4) 0.0256(17) Uani d . 1 . . C
  N1 0.7090(5) 0.8646(4) 0.1791(3) 0.0283(14) Uani d . 1 . . N
  C2 0.7506(7) 0.8751(5) 0.2438(4) 0.0356(19) Uani d . 1 . . C
  C3 0.7525(7) 0.8113(6) 0.2919(4) 0.042(2) Uani d . 1 . . C
  H3 0.7837 0.8237 0.3373 0.050 Uiso calc R 1 . . H
  C4 0.7063(7) 0.7273(6) 0.2706(4) 0.044(2) Uani d . 1 . . C
  H4 0.7045 0.6800 0.3013 0.052 Uiso calc R 1 . . H
  C5 0.6628(6) 0.7141(5) 0.2037(4) 0.0334(19) Uani d . 1 . . C
  H5 0.6317 0.6571 0.1877 0.040 Uiso calc R 1 . . H
  C11 0.9057(6) 0.7786(5) 0.1162(4) 0.0298(18) Uani d . 1 . . C
  C12 0.9714(7) 0.8489(6) 0.1040(5) 0.044(2) Uani d . 1 . . C
  H12 0.9602 0.8738 0.0609 0.052 Uiso calc R 1 . . H
  C13 1.0565(8) 0.8840(6) 0.1567(6) 0.065(3) Uani d . 1 . . C
  H13 1.1021 0.9330 0.1487 0.079 Uiso calc R 1 . . H
  C14 1.0737(8) 0.8482(7) 0.2189(6) 0.060(3) Uani d . 1 . . C
  H14 1.1295 0.8734 0.2540 0.073 Uiso calc R 1 . . H
  C15 1.0115(7) 0.7775(7) 0.2299(5) 0.052(3) Uani d . 1 . . C
  H15 1.0251 0.7511 0.2727 0.062 Uiso calc R 1 . . H
  C16 0.9272(7) 0.7424(6) 0.1792(4) 0.039(2) Uani d . 1 . . C
  H16 0.8834 0.6925 0.1880 0.046 Uiso calc R 1 . . H
  C21 0.8100(6) 0.7730(5) -0.0244(4) 0.0271(17) Uani d . 1 . . C
  C22 0.7869(7) 0.8632(6) -0.0412(4) 0.042(2) Uani d . 1 . . C
  H22 0.7634 0.9025 -0.0108 0.051 Uiso calc R 1 . . H
  C23 0.7974(7) 0.8966(7) -0.1012(5) 0.053(3) Uani d . 1 . . C
  H23 0.7831 0.9589 -0.1112 0.063 Uiso calc R 1 . . H
  C24 0.8284(8) 0.8409(7) -0.1466(5) 0.056(3) Uani d . 1 . . C
  H24 0.8363 0.8644 -0.1878 0.067 Uiso calc R 1 . . H
  C25 0.8477(9) 0.7516(7) -0.1320(4) 0.062(3) Uani d . 1 . . C
  H25 0.8674 0.7125 -0.1639 0.074 Uiso calc R 1 . . H
  C26 0.8390(8) 0.7162(6) -0.0707(4) 0.045(2) Uani d . 1 . . C
  H26 0.8529 0.6537 -0.0611 0.054 Uiso calc R 1 . . H
  C31 0.8195(6) 0.6105(5) 0.0572(3) 0.0242(16) Uani d . 1 . . C
  C32 0.9296(6) 0.5804(5) 0.0655(3) 0.0288(18) Uani d . 1 . . C
  H32 0.9891 0.6234 0.0696 0.035 Uiso calc R 1 . . H
  C33 0.9542(8) 0.4897(6) 0.0678(4) 0.039(2) Uani d . 1 . . C
  H33 1.0300 0.4698 0.0728 0.047 Uiso calc R 1 . . H
  C34 0.8667(8) 0.4267(6) 0.0629(4) 0.044(2) Uani d . 1 . . C
  H34 0.8830 0.3636 0.0649 0.052 Uiso calc R 1 . . H
  C35 0.7578(8) 0.4558(6) 0.0551(4) 0.047(2) Uani d . 1 . . C
  H35 0.6986 0.4128 0.0517 0.057 Uiso calc R 1 . . H
  C36 0.7329(7) 0.5470(5) 0.0521(3) 0.0346(19) Uani d . 1 . . C
  H36 0.6569 0.5667 0.0466 0.042 Uiso calc R 1 . . H
  C41 0.3227(6) 0.8449(5) 0.0143(3) 0.0253(17) Uani d . 1 . . C
  C42 0.2082(6) 0.8286(6) 0.0039(4) 0.039(2) Uani d . 1 . . C
  H42 0.1807 0.7878 0.0319 0.047 Uiso calc R 1 . . H
  C43 0.1334(8) 0.8717(7) -0.0475(4) 0.054(3) Uani d . 1 . . C
  H43 0.0548 0.8596 -0.0543 0.064 Uiso calc R 1 . . H
  C44 0.1698(8) 0.9313(6) -0.0887(4) 0.048(2) Uani d . 1 . . C
  H44 0.1172 0.9606 -0.1235 0.058 Uiso calc R 1 . . H
  C45 0.2844(8) 0.9480(6) -0.0789(4) 0.044(2) Uani d . 1 . . C
  H45 0.3110 0.9895 -0.1068 0.053 Uiso calc R 1 . . H
  C46 0.3599(7) 0.9048(5) -0.0289(4) 0.0365(19) Uani d . 1 . . C
  H46 0.4386 0.9155 -0.0233 0.044 Uiso calc R 1 . . H
  C51 0.3604(6) 0.6970(5) 0.1102(3) 0.0241(16) Uani d . 1 . . C
  C52 0.4006(6) 0.6118(5) 0.1010(3) 0.0298(18) Uani d . 1 . . C
  H52 0.4614 0.6057 0.0798 0.036 Uiso calc R 1 . . H
  C53 0.3539(7) 0.5345(5) 0.1222(4) 0.042(2) Uani d . 1 . . C
  H53 0.3815 0.4760 0.1149 0.051 Uiso calc R 1 . . H
  C54 0.2662(7) 0.5441(6) 0.1540(4) 0.049(2) Uani d . 1 . . C
  H54 0.2336 0.4918 0.1687 0.059 Uiso calc R 1 . . H
  C55 0.2263(7) 0.6283(6) 0.1644(4) 0.042(2) Uani d . 1 . . C
  H55 0.1667 0.6344 0.1866 0.050 Uiso calc R 1 . . H
  C56 0.2729(6) 0.7044(5) 0.1426(4) 0.0349(19) Uani d . 1 . . C
  H56 0.2448 0.7626 0.1499 0.042 Uiso calc R 1 . . H
  C61 0.4369(6) 0.8814(5) 0.1478(4) 0.0311(18) Uani d . 1 . . C
  C62 0.4492(7) 0.8566(6) 0.2125(4) 0.039(2) Uani d . 1 . . C
  H62 0.4401 0.7951 0.2238 0.047 Uiso calc R 1 . . H
  C63 0.4755(7) 0.9232(7) 0.2621(4) 0.049(2) Uani d . 1 . . C
  H63 0.4860 0.9061 0.3072 0.058 Uiso calc R 1 . . H
  C64 0.4862(7) 1.0122(6) 0.2462(5) 0.049(2) Uani d . 1 . . C
  H64 0.5016 1.0569 0.2800 0.059 Uiso calc R 1 . . H
  C65 0.4747(7) 1.0369(6) 0.1820(5) 0.051(2) Uani d . 1 . . C
  H65 0.4842 1.0985 0.1712 0.061 Uiso calc R 1 . . H
  C66 0.4491(7) 0.9726(6) 0.1323(4) 0.042(2) Uani d . 1 . . C
  H66 0.4398 0.9905 0.0875 0.050 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 0.0209(3) 0.0255(3) 0.0175(3) 0.0020(2) 0.0045(2) -0.0019(2)
  I1 0.0406(4) 0.0628(4) 0.0343(3) -0.0004(3) 0.0041(3) -0.0104(3)
  Cl1 0.094(2) 0.0477(15) 0.0530(15) -0.0196(14) 0.0024(14) -0.0187(12)
  P1 0.0223(10) 0.0261(11) 0.0256(10) 0.0030(8) 0.0073(8) -0.0036(8)
  P2 0.0215(10) 0.0255(10) 0.0212(10) 0.0034(8) 0.0067(8) -0.0002(8)
  C1 0.021(4) 0.025(4) 0.031(4) 0.009(3) 0.006(3) 0.004(3)
  N1 0.032(4) 0.024(4) 0.029(4) 0.006(3) 0.006(3) -0.002(3)
  C2 0.044(5) 0.034(5) 0.027(4) 0.003(4) 0.003(4) -0.007(4)
  C3 0.052(6) 0.050(6) 0.018(4) 0.005(4) -0.003(4) -0.005(4)
  C4 0.057(6) 0.046(6) 0.027(5) 0.006(4) 0.010(4) 0.010(4)
  C5 0.035(5) 0.028(5) 0.031(4) -0.001(3) -0.005(4) 0.005(3)
  C11 0.022(4) 0.027(4) 0.041(5) 0.010(3) 0.009(3) -0.005(3)
  C12 0.034(5) 0.036(5) 0.059(6) -0.005(4) 0.008(4) -0.011(4)
  C13 0.049(6) 0.036(6) 0.110(10) -0.009(5) 0.015(6) -0.014(6)
  C14 0.044(6) 0.053(7) 0.071(8) 0.002(5) -0.012(5) -0.026(6)
  C15 0.039(6) 0.063(7) 0.044(6) 0.013(5) -0.010(4) -0.015(5)
  C16 0.032(5) 0.043(5) 0.037(5) 0.005(4) -0.001(4) -0.008(4)
  C21 0.024(4) 0.032(4) 0.027(4) 0.002(3) 0.008(3) 0.001(3)
  C22 0.043(5) 0.033(5) 0.056(6) 0.008(4) 0.021(4) 0.003(4)
  C23 0.035(5) 0.050(6) 0.072(7) 0.007(4) 0.013(5) 0.028(5)
  C24 0.054(6) 0.074(7) 0.037(5) 0.008(5) 0.008(5) 0.031(5)
  C25 0.076(8) 0.085(8) 0.031(5) 0.020(6) 0.024(5) -0.004(5)
  C26 0.063(6) 0.038(5) 0.033(5) 0.015(4) 0.012(4) 0.000(4)
  C31 0.031(4) 0.025(4) 0.018(4) 0.001(3) 0.008(3) 0.002(3)
  C32 0.033(5) 0.033(5) 0.023(4) 0.006(3) 0.012(3) -0.004(3)
  C33 0.054(6) 0.038(5) 0.027(4) 0.018(4) 0.012(4) 0.005(4)
  C34 0.074(7) 0.027(5) 0.029(5) 0.013(5) 0.011(5) 0.004(4)
  C35 0.070(7) 0.034(6) 0.033(5) -0.016(5) 0.001(5) 0.001(4)
  C36 0.036(5) 0.043(5) 0.023(4) -0.001(4) 0.003(4) -0.001(4)
  C41 0.025(4) 0.027(4) 0.025(4) 0.006(3) 0.007(3) -0.005(3)
  C42 0.031(5) 0.056(6) 0.029(5) 0.011(4) 0.004(4) 0.003(4)
  C43 0.038(6) 0.078(7) 0.041(6) 0.017(5) 0.002(4) 0.002(5)
  C44 0.059(7) 0.053(6) 0.027(5) 0.036(5) -0.001(4) 0.000(4)
  C45 0.071(7) 0.036(5) 0.025(5) 0.020(4) 0.009(4) 0.004(4)
  C46 0.035(5) 0.042(5) 0.032(5) 0.004(4) 0.007(4) 0.001(4)
  C51 0.013(4) 0.034(4) 0.023(4) 0.001(3) 0.000(3) 0.005(3)
  C52 0.036(5) 0.027(4) 0.025(4) -0.001(3) 0.005(3) 0.001(3)
  C53 0.048(6) 0.026(5) 0.051(6) 0.001(4) 0.009(4) 0.000(4)
  C54 0.048(6) 0.052(6) 0.045(6) -0.021(5) 0.007(5) 0.015(4)
  C55 0.036(5) 0.055(6) 0.040(5) -0.011(4) 0.018(4) 0.005(4)
  C56 0.023(4) 0.042(5) 0.039(5) 0.006(4) 0.006(4) 0.002(4)
  C61 0.025(4) 0.039(5) 0.030(4) 0.001(3) 0.006(3) -0.009(4)
  C62 0.043(5) 0.044(5) 0.036(5) -0.008(4) 0.019(4) -0.013(4)
  C63 0.050(6) 0.067(7) 0.032(5) -0.001(5) 0.017(4) -0.014(5)
  C64 0.050(6) 0.047(6) 0.052(6) -0.001(4) 0.016(5) -0.028(5)
  C65 0.056(6) 0.030(5) 0.063(7) -0.003(4) 0.008(5) -0.014(5)
  C66 0.042(5) 0.039(5) 0.042(5) 0.006(4) 0.006(4) 0.002(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 C1 . 2.041(7) y
  Pd1 P2 . 2.3271(19) y
  Pd1 P1 . 2.3311(19) y
  Pd1 I1 . 2.6806(8) y
  Cl1 C2 . 1.744(8) y
  P1 C21 . 1.817(7) y
  P1 C31 . 1.827(7) y
  P1 C11 . 1.838(8) y
  P2 C41 . 1.816(7) y
  P2 C51 . 1.827(7) y
  P2 C61 . 1.839(7) y
  C1 N1 . 1.332(9) y
  C1 C5 . 1.355(10) ?
  N1 C2 . 1.332(9) y
  C2 C3 . 1.370(11) ?
  C3 C4 . 1.389(11) ?
  C4 C5 . 1.383(11) ?
  C11 C12 . 1.367(11) ?
  C11 C16 . 1.385(11) ?
  C12 C13 . 1.419(13) ?
  C13 C14 . 1.366(14) ?
  C14 C15 . 1.340(13) ?
  C15 C16 . 1.388(11) ?
  C21 C26 . 1.382(10) ?
  C21 C22 . 1.387(10) ?
  C22 C23 . 1.375(12) ?
  C23 C24 . 1.369(13) ?
  C24 C25 . 1.359(13) ?
  C25 C26 . 1.406(12) ?
  C31 C32 . 1.383(10) ?
  C31 C36 . 1.395(10) ?
  C32 C33 . 1.369(10) ?
  C33 C34 . 1.399(12) ?
  C34 C35 . 1.366(12) ?
  C35 C36 . 1.377(11) ?
  C41 C42 . 1.380(10) ?
  C41 C46 . 1.408(10) ?
  C42 C43 . 1.387(11) ?
  C43 C44 . 1.372(12) ?
  C44 C45 . 1.383(12) ?
  C45 C46 . 1.374(11) ?
  C51 C52 . 1.377(10) ?
  C51 C56 . 1.392(10) ?
  C52 C53 . 1.390(10) ?
  C53 C54 . 1.387(11) ?
  C54 C55 . 1.368(12) ?
  C55 C56 . 1.380(11) ?
  C61 C62 . 1.370(10) ?
  C61 C66 . 1.399(11) ?
  C62 C63 . 1.407(11) ?
  C63 C64 . 1.369(12) ?
  C64 C65 . 1.359(12) ?
  C65 C66 . 1.383(11) ?