data_2202352
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m700
_journal_page_last  m702
_publ_section_title
;
trans-(6-amino-2-pyridinio)iodobis(triphenylphosphine)palladium(II) iodide
ethyl acetate solvate
;
loop_
_publ_author_name
  'Clegg, William'
  'Horsburgh, Lynne'
_chemical_formula_moiety  'C41 H36 I N2 P2 Pd 1+, I 1-, C4 H8 O2'
_chemical_formula_sum  'C45 H44 I2 N2 O2 P2 Pd'
_chemical_formula_iupac  '[Pd (C5 H6 N2) (C18 H15 P}2] I, C4 H8 O2'
_chemical_formula_weight  1066.96
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'C m c 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z+1/2'
  'x, -y, z+1/2'
  '-x, y, z'
  'x+1/2, y+1/2, z'
  '-x+1/2, -y+1/2, z+1/2'
  'x+1/2, -y+1/2, z+1/2'
  '-x+1/2, y+1/2, z'
_cell_length_a  15.0297(9)
_cell_length_b  16.9603(10)
_cell_length_c  17.2897(11)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  4407.3(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  160(2)
_exptl_crystal_density_diffrn  1.608
_diffrn_ambient_temperature  160(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 0.5000 0.278578(18) 0.282560(19) 0.01377(7) Uani d S 1 . . Pd
  I1 0.5000 0.420395(18) 0.21713(2) 0.02785(9) Uani d S 1 . . I
  C1 0.5000 0.1796(3) 0.3462(3) 0.0177(9) Uani d S 1 . . C
  N1 0.5000 0.1095(2) 0.3084(2) 0.0209(8) Uani d S 1 . . N
  H1 0.5000 0.1114 0.2576 0.025 Uiso calc SR 1 . . H
  C2 0.5000 0.0360(3) 0.3416(3) 0.0279(11) Uani d S 1 . . C
  N2 0.5000 -0.0265(3) 0.2959(3) 0.0354(11) Uani d S 1 . . N
  H2A 0.5000 -0.0204 0.2454 0.042 Uiso calc SR 1 . . H
  H2B 0.5000 -0.0741 0.3161 0.042 Uiso calc SR 1 . . H
  C3 0.5000 0.0335(3) 0.4235(3) 0.0304(12) Uani d S 1 . . C
  H3 0.5000 -0.0158 0.4496 0.036 Uiso calc SR 1 . . H
  C4 0.5000 0.1024(3) 0.4646(3) 0.0310(13) Uani d S 1 . . C
  H4 0.5000 0.1006 0.5195 0.037 Uiso calc SR 1 . . H
  C5 0.5000 0.1769(3) 0.4264(3) 0.0240(10) Uani d S 1 . . C
  H5 0.5000 0.2243 0.4556 0.029 Uiso calc SR 1 . . H
  P1 0.65508(4) 0.27780(4) 0.28541(5) 0.01498(14) Uani d . 1 . . P
  C6 0.7082(2) 0.32603(18) 0.20310(19) 0.0169(6) Uani d . 1 . . C
  C7 0.7793(2) 0.3781(2) 0.2112(2) 0.0250(7) Uani d . 1 . . C
  H7 0.8013 0.3910 0.2611 0.030 Uiso calc R 1 . . H
  C8 0.8176(3) 0.4111(2) 0.1457(3) 0.0318(9) Uani d . 1 . . C
  H8 0.8648 0.4479 0.1511 0.038 Uiso calc R 1 . . H
  C9 0.7880(3) 0.3910(2) 0.0725(2) 0.0282(8) Uani d . 1 . . C
  H9 0.8154 0.4134 0.0281 0.034 Uiso calc R 1 . . H
  C10 0.7193(3) 0.3389(2) 0.0645(2) 0.0286(8) Uani d . 1 . . C
  H10 0.6997 0.3245 0.0142 0.034 Uiso calc R 1 . . H
  C11 0.6778(2) 0.3068(2) 0.1291(2) 0.0242(7) Uani d . 1 . . C
  H11 0.6289 0.2718 0.1229 0.029 Uiso calc R 1 . . H
  C12 0.6957(2) 0.32586(19) 0.3731(2) 0.0189(7) Uani d . 1 . . C
  C13 0.6376(2) 0.3692(2) 0.4194(2) 0.0252(7) Uani d . 1 . . C
  H13 0.5772 0.3752 0.4042 0.030 Uiso calc R 1 . . H
  C14 0.6676(3) 0.4039(2) 0.4878(2) 0.0307(8) Uani d . 1 . . C
  H14 0.6274 0.4322 0.5200 0.037 Uiso calc R 1 . . H
  C15 0.7567(3) 0.3967(2) 0.5087(2) 0.0341(9) Uani d . 1 . . C
  H15 0.7776 0.4210 0.5548 0.041 Uiso calc R 1 . . H
  C16 0.8155(3) 0.3540(2) 0.4626(2) 0.0314(8) Uani d . 1 . . C
  H16 0.8761 0.3490 0.4773 0.038 Uiso calc R 1 . . H
  C17 0.7853(2) 0.3189(2) 0.3949(2) 0.0261(7) Uani d . 1 . . C
  H17 0.8254 0.2899 0.3634 0.031 Uiso calc R 1 . . H
  C18 0.71207(19) 0.18245(18) 0.2894(2) 0.0176(6) Uani d . 1 . . C
  C19 0.7548(2) 0.1507(2) 0.2255(2) 0.0293(8) Uani d . 1 . . C
  H19 0.7531 0.1778 0.1775 0.035 Uiso calc R 1 . . H
  C20 0.8002(3) 0.0797(2) 0.2313(3) 0.0377(10) Uani d . 1 . . C
  H20 0.8304 0.0589 0.1875 0.045 Uiso calc R 1 . . H
  C21 0.8013(3) 0.0394(2) 0.3002(2) 0.0334(9) Uani d . 1 . . C
  H21 0.8328 -0.0090 0.3041 0.040 Uiso calc R 1 . . H
  C22 0.7570(3) 0.0690(2) 0.3638(2) 0.0297(8) Uani d . 1 . . C
  H22 0.7571 0.0405 0.4111 0.036 Uiso calc R 1 . . H
  C23 0.7125(2) 0.1402(2) 0.3585(2) 0.0236(7) Uani d . 1 . . C
  H23 0.6819 0.1605 0.4023 0.028 Uiso calc R 1 . . H
  I2 0.5000 0.09769(2) 0.11255(2) 0.03015(9) Uani d S 1 . . I
  C24 0.5000 -0.2651(8) 0.2157(9) 0.120(6) Uani d S 1 . . C
  H24A 0.4633 -0.2223 0.1947 0.180 Uiso calc PR 0.50 . . H
  H24B 0.4756 -0.3159 0.1991 0.180 Uiso calc PR 0.50 . . H
  H24C 0.5611 -0.2597 0.1965 0.180 Uiso calc PR 0.50 . . H
  C25 0.5000 -0.2605(5) 0.3083(8) 0.080(4) Uani d S 1 . . C
  O1 0.5000 -0.1948(3) 0.3390(4) 0.0605(15) Uani d S 1 . . O
  O2 0.5000 -0.3250(4) 0.3347(7) 0.111(3) Uani d S 1 . . O
  C26 0.5000 -0.3210(6) 0.4186(7) 0.069(3) Uani d S 1 . . C
  H26A 0.4466 -0.2924 0.4369 0.083 Uiso calc PR 0.50 . . H
  H26B 0.5534 -0.2924 0.4369 0.083 Uiso calc PR 0.50 . . H
  C27 0.5000 -0.4071(6) 0.4510(10) 0.101(4) Uani d S 1 . . C
  H27A 0.4812 -0.4065 0.5052 0.152 Uiso calc PR 0.50 . . H
  H27B 0.5601 -0.4292 0.4471 0.152 Uiso calc PR 0.50 . . H
  H27C 0.4587 -0.4395 0.4208 0.152 Uiso calc PR 0.50 . . 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 0.01199(13) 0.01359(15) 0.01575(16) 0.000 0.000 0.00026(12)
  I1 0.02021(15) 0.01820(14) 0.0452(2) 0.000 0.000 0.00699(14)
  C1 0.0101(18) 0.021(2) 0.022(2) 0.000 0.000 0.0016(17)
  N1 0.025(2) 0.021(2) 0.016(2) 0.000 0.000 0.0053(15)
  C2 0.028(3) 0.019(2) 0.037(3) 0.000 0.000 0.010(2)
  N2 0.058(3) 0.021(2) 0.027(3) 0.000 0.000 0.0026(19)
  C3 0.025(3) 0.031(3) 0.036(3) 0.000 0.000 0.016(2)
  C4 0.027(3) 0.044(3) 0.022(3) 0.000 0.000 0.017(2)
  C5 0.025(2) 0.032(3) 0.015(2) 0.000 0.000 0.0048(19)
  P1 0.0124(3) 0.0171(3) 0.0154(4) 0.0000(3) -0.0001(3) 0.0003(3)
  C6 0.0161(14) 0.0191(15) 0.0155(17) 0.0015(11) 0.0018(11) 0.0002(12)
  C7 0.0232(15) 0.0276(16) 0.0243(17) -0.0055(13) -0.0003(14) 0.0021(15)
  C8 0.0251(18) 0.039(2) 0.031(2) -0.0112(15) 0.0031(15) 0.0067(16)
  C9 0.0280(19) 0.032(2) 0.025(2) 0.0011(15) 0.0055(15) 0.0072(15)
  C10 0.037(2) 0.034(2) 0.0151(17) -0.0003(16) 0.0014(15) 0.0004(14)
  C11 0.0229(17) 0.0267(18) 0.023(2) -0.0034(13) -0.0003(13) 0.0020(13)
  C12 0.0203(15) 0.0173(15) 0.0191(17) -0.0049(12) -0.0015(12) 0.0018(12)
  C13 0.0239(17) 0.0264(17) 0.0254(19) -0.0030(14) 0.0005(13) -0.0024(14)
  C14 0.041(2) 0.0295(19) 0.022(2) -0.0033(16) 0.0049(16) -0.0057(14)
  C15 0.053(3) 0.032(2) 0.0179(19) -0.0134(17) -0.0102(17) 0.0021(14)
  C16 0.034(2) 0.0325(19) 0.028(2) -0.0069(15) -0.0129(16) 0.0045(16)
  C17 0.0224(16) 0.0245(18) 0.031(2) -0.0009(13) -0.0051(15) 0.0015(14)
  C18 0.0141(13) 0.0160(14) 0.0228(17) 0.0012(11) 0.0004(13) -0.0006(13)
  C19 0.042(2) 0.0287(18) 0.0176(18) 0.0089(15) -0.0002(14) -0.0009(16)
  C20 0.057(3) 0.0292(19) 0.027(2) 0.0159(17) 0.0068(19) -0.0036(15)
  C21 0.041(2) 0.0219(18) 0.037(3) 0.0111(15) -0.0027(16) 0.0018(15)
  C22 0.036(2) 0.0235(19) 0.029(2) 0.0057(15) 0.0010(16) 0.0078(15)
  C23 0.0207(15) 0.0268(17) 0.0232(17) 0.0054(13) 0.0029(13) 0.0051(14)
  I2 0.02745(17) 0.0432(2) 0.01984(17) 0.000 0.000 0.00002(15)
  C24 0.057(6) 0.130(10) 0.173(15) 0.000 0.000 -0.078(11)
  C25 0.022(3) 0.046(5) 0.172(12) 0.000 0.000 0.025(6)
  O1 0.040(3) 0.035(3) 0.106(5) 0.000 0.000 0.021(3)
  O2 0.051(4) 0.059(4) 0.224(12) 0.000 0.000 -0.005(5)
  C26 0.055(5) 0.069(6) 0.084(7) 0.000 0.000 0.034(5)
  C27 0.087(8) 0.073(7) 0.143(12) 0.000 0.000 0.035(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 I1 . 2.6580(5) yes
  Pd1 C1 . 2.006(4) yes
  Pd1 P1 . 2.3313(7) yes
  Pd1 P1 4_655 2.3313(7) ?
  C1 N1 . 1.356(6) ?
  C1 C5 . 1.388(7) ?
  N1 H1 . 0.880 ?
  N1 C2 . 1.372(6) ?
  C2 N2 . 1.322(7) ?
  C2 C3 . 1.416(8) ?
  N2 H2A . 0.880 ?
  N2 H2B . 0.880 ?
  C3 H3 . 0.950 ?
  C3 C4 . 1.369(9) ?
  C4 H4 . 0.950 ?
  C4 C5 . 1.425(7) ?
  C5 H5 . 0.950 ?
  P1 C6 . 1.825(3) ?
  P1 C12 . 1.826(3) ?
  P1 C18 . 1.831(3) ?
  C6 C7 . 1.393(4) ?
  C6 C11 . 1.398(5) ?
  C7 H7 . 0.950 ?
  C7 C8 . 1.389(5) ?
  C8 H8 . 0.950 ?
  C8 C9 . 1.382(6) ?
  C9 H9 . 0.950 ?
  C9 C10 . 1.367(5) ?
  C10 H10 . 0.950 ?
  C10 C11 . 1.391(5) ?
  C11 H11 . 0.950 ?
  C12 C13 . 1.395(5) ?
  C12 C17 . 1.403(5) ?
  C13 H13 . 0.950 ?
  C13 C14 . 1.397(5) ?
  C14 H14 . 0.950 ?
  C14 C15 . 1.394(6) ?
  C15 H15 . 0.950 ?
  C15 C16 . 1.393(6) ?
  C16 H16 . 0.950 ?
  C16 C17 . 1.389(5) ?
  C17 H17 . 0.950 ?
  C18 C19 . 1.385(5) ?
  C18 C23 . 1.394(5) ?
  C19 H19 . 0.950 ?
  C19 C20 . 1.388(5) ?
  C20 H20 . 0.950 ?
  C20 C21 . 1.373(6) ?
  C21 H21 . 0.950 ?
  C21 C22 . 1.381(5) ?
  C22 H22 . 0.950 ?
  C22 C23 . 1.384(5) ?
  C23 H23 . 0.950 ?
  C24 H24A . 0.980 ?
  C24 H24B . 0.980 ?
  C24 H24C . 0.980 ?
  C24 C25 . 1.603(18) ?
  C25 O1 . 1.236(12) ?
  C25 O2 . 1.185(12) ?
  O2 C26 . 1.453(14) ?
  C26 H26A . 0.990 ?
  C26 H26B . 0.990 ?
  C26 C27 . 1.564(13) ?
  C27 H27A . 0.980 ?
  C27 H27B . 0.980 ?
  C27 H27C . 0.980 ?