#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:28:09 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178512 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/15/4061503.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_4061503
loop_
_publ_author_name
'Lee, Hon Man'
'Chiu, Ping Ling'
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050224w
_journal_year                    2005
_chemical_formula_moiety         'C19 H18 N6 Pd, 2(F6 P)'
_chemical_formula_sum            'C19 H18 F12 N6 P2 Pd'
_chemical_formula_weight         726.73
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.217(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4644(7)
_cell_length_b                   20.9138(16)
_cell_length_c                   13.8292(8)
_cell_measurement_temperature    150(2)
_cell_volume                     2437.9(3)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.980
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4061503
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'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2688(4) 0.1678(2) 0.6053(3) 0.0235(8) Uani 1 1 d . . .
C2 C 0.1757(5) 0.1850(2) 0.4506(3) 0.0345(10) Uani 1 1 d . . .
C3 C 0.2232(5) 0.2411(2) 0.4876(3) 0.0338(10) Uani 1 1 d . . .
C4 C 0.3439(5) 0.2790(2) 0.6526(3) 0.0292(9) Uani 1 1 d . . .
C5 C 0.2884(4) 0.2060(2) 0.7847(3) 0.0247(8) Uani 1 1 d . . .
C6 C 0.2366(6) 0.3082(2) 0.8138(3) 0.0367(11) Uani 1 1 d . . .
C7 C 0.1997(6) 0.2745(2) 0.8906(3) 0.0389(11) Uani 1 1 d . . .
C8 C 0.2037(5) 0.1543(2) 0.9297(3) 0.0303(9) Uani 1 1 d . . .
C9 C 0.3582(5) 0.1180(2) 0.9498(3) 0.0263(8) Uani 1 1 d . . .
C10 C 0.4221(6) 0.1072(2) 1.0445(3) 0.0341(10) Uani 1 1 d . . .
C11 C 0.5701(6) 0.0795(2) 1.0602(3) 0.0380(11) Uani 1 1 d . . .
C12 C 0.6540(5) 0.0652(2) 0.9817(3) 0.0333(10) Uani 1 1 d . . .
C13 C 0.5829(5) 0.0767(2) 0.8882(3) 0.0264(9) Uani 1 1 d . . .
C14 C 0.4699(5) -0.0070(2) 0.6805(3) 0.0259(9) Uani 1 1 d . . .
C15 C 0.4949(5) -0.0632(2) 0.6312(3) 0.0286(9) Uani 1 1 d . . .
H15 H 0.5704 -0.0937 0.6573 0.034 Uiso 1 1 calc R . .
C16 C 0.4077(5) -0.0740(2) 0.5429(3) 0.0293(9) Uani 1 1 d . . .
C17 C 0.2954(5) -0.0292(2) 0.5088(3) 0.0268(9) Uani 1 1 d . . .
C18 C 0.2758(4) 0.0262(2) 0.5623(3) 0.0227(8) Uani 1 1 d . . .
C19 C 0.1494(5) 0.0735(2) 0.5251(3) 0.0286(9) Uani 1 1 d . . .
F1 F 0.9091(4) 0.1770(2) 0.6175(3) 0.1064(16) Uani 1 1 d . . .
F2 F 0.6995(4) 0.1337(2) 0.6787(3) 0.0838(12) Uani 1 1 d . . .
F3 F 0.6694(3) 0.21984(16) 0.77019(18) 0.0524(8) Uani 1 1 d . . .
F4 F 0.8833(6) 0.2631(2) 0.7115(5) 0.140(2) Uani 1 1 d . . .
F5 F 0.6784(5) 0.2288(3) 0.6100(2) 0.1117(19) Uani 1 1 d . . .
F6 F 0.9020(4) 0.1682(2) 0.7802(3) 0.0940(14) Uani 1 1 d . . .
F7 F 0.5014(4) 0.41594(15) 0.6115(2) 0.0568(8) Uani 1 1 d . . .
F8 F 0.4754(9) 0.51807(19) 0.6482(3) 0.144(3) Uani 1 1 d . . .
F9 F 0.5491(4) 0.50008(18) 0.8032(2) 0.0694(10) Uani 1 1 d . . .
F10 F 0.5762(8) 0.3968(2) 0.7645(3) 0.1212(19) Uani 1 1 d . . .
F11 F 0.3504(4) 0.4468(3) 0.7254(4) 0.131(2) Uani 1 1 d . . .
F12 F 0.7027(5) 0.4682(3) 0.6888(4) 0.126(2) Uani 1 1 d . . .
N1 N 0.2047(4) 0.13992(16) 0.5243(2) 0.0245(7) Uani 1 1 d . . .
N2 N 0.2808(4) 0.23053(17) 0.5840(2) 0.0263(7) Uani 1 1 d . . .
N3 N 0.2912(4) 0.26519(17) 0.7480(2) 0.0270(7) Uani 1 1 d . . .
N4 N 0.2318(4) 0.21108(17) 0.8717(2) 0.0273(7) Uani 1 1 d . . .
N5 N 0.4347(4) 0.10053(16) 0.8720(2) 0.0234(7) Uani 1 1 d . . .
N6 N 0.3634(3) 0.03753(15) 0.6481(2) 0.0208(7) Uani 1 1 d . . .
P1 P 0.79382(13) 0.19941(7) 0.69493(9) 0.0401(3) Uani 1 1 d . . .
P2 P 0.52601(12) 0.45891(6) 0.70689(7) 0.0275(2) Uani 1 1 d . . .
Pd1 Pd 0.34052(3) 0.125162(15) 0.727208(19) 0.01984(9) Uani 1 1 d . . .
H2 H 0.123(5) 0.173(2) 0.387(3) 0.037(12) Uiso 1 1 d . . .
H3 H 0.219(6) 0.281(2) 0.461(4) 0.043(14) Uiso 1 1 d . . .
H4A H 0.463(5) 0.2845(18) 0.656(3) 0.016(9) Uiso 1 1 d . . .
H4B H 0.307(5) 0.321(2) 0.630(3) 0.040(13) Uiso 1 1 d . . .
H6 H 0.234(6) 0.349(3) 0.801(4) 0.049(16) Uiso 1 1 d . . .
H7 H 0.167(6) 0.285(3) 0.949(4) 0.056(16) Uiso 1 1 d . . .
H8A H 0.126(5) 0.129(2) 0.900(3) 0.025(11) Uiso 1 1 d . . .
H8B H 0.165(5) 0.166(2) 0.988(3) 0.028(11) Uiso 1 1 d . . .
H10 H 0.364(5) 0.120(2) 1.090(3) 0.029(12) Uiso 1 1 d . . .
H11 H 0.616(6) 0.067(3) 1.125(4) 0.056(16) Uiso 1 1 d . . .
H12 H 0.759(6) 0.049(2) 0.992(3) 0.043(13) Uiso 1 1 d . . .
H13 H 0.633(5) 0.0688(19) 0.833(3) 0.019(10) Uiso 1 1 d . . .
H14 H 0.530(5) 0.001(2) 0.739(3) 0.031(12) Uiso 1 1 d . . .
H16 H 0.428(6) -0.112(2) 0.507(3) 0.041(14) Uiso 1 1 d . . .
H17 H 0.230(4) -0.0353(19) 0.447(3) 0.019(10) Uiso 1 1 d . . .
H19A H 0.119(5) 0.063(2) 0.460(3) 0.030(11) Uiso 1 1 d . . .
H19B H 0.055(5) 0.070(2) 0.562(3) 0.027(11) Uiso 1 1 d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.333(5) . ?
C1 N2 1.350(5) . ?
C1 Pd1 1.955(4) . ?
C2 C3 1.328(7) . ?
C2 N1 1.394(5) . ?
C2 H2 0.98(5) . ?
C3 N2 1.395(5) . ?
C3 H3 0.90(5) . ?
C4 N2 1.455(5) . ?
C4 N3 1.460(5) . ?
C4 H4A 1.01(4) . ?
C4 H4B 0.98(5) . ?
C5 N4 1.338(5) . ?
C5 N3 1.339(5) . ?
C5 Pd1 1.937(4) . ?
C6 C7 1.335(7) . ?
C6 N3 1.389(5) . ?
C6 H6 0.88(6) . ?
C7 N4 1.384(6) . ?
C7 H7 0.91(5) . ?
C8 N4 1.464(6) . ?
C8 C9 1.516(6) . ?
C8 H8A 0.91(4) . ?
C8 H8B 0.93(4) . ?
C9 N5 1.356(5) . ?
C9 C10 1.389(5) . ?
C10 C11 1.379(7) . ?
C10 H10 0.88(4) . ?
C11 C12 1.383(7) . ?
C11 H11 0.99(5) . ?
C12 C13 1.397(5) . ?
C12 H12 0.95(5) . ?
C13 N5 1.349(5) . ?
C13 H13 0.92(4) . ?
C14 N6 1.345(5) . ?
C14 C15 1.383(6) . ?
C14 H14 0.93(4) . ?
C15 C16 1.387(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.387(6) . ?
C16 H16 0.96(5) . ?
C17 C18 1.391(6) . ?
C17 H17 0.98(4) . ?
C18 N6 1.362(5) . ?
C18 C19 1.513(6) . ?
C19 N1 1.466(6) . ?
C19 H19A 0.94(4) . ?
C19 H19B 0.99(4) . ?
F1 P1 1.584(4) . ?
F2 P1 1.596(4) . ?
F3 P1 1.604(3) . ?
F4 P1 1.539(5) . ?
F5 P1 1.582(3) . ?
F6 P1 1.568(3) . ?
F7 P2 1.594(3) . ?
F8 P2 1.520(4) . ?
F9 P2 1.583(3) . ?
F10 P2 1.562(4) . ?
F11 P2 1.552(4) . ?
F12 P2 1.550(4) . ?
N5 Pd1 2.149(3) . ?
N6 Pd1 2.152(3) . ?
