#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/31/4063107.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_4063107
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049888g
_journal_year                    2004
_chemical_formula_moiety         'C36 H28 Cl N P2 Pd '
_chemical_formula_sum            'C36 H28 Cl N P2 Pd'
_chemical_formula_weight         678.428
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.5222(8)
_cell_length_b                   32.877(2)
_cell_length_c                   9.9178(4)
_cell_measurement_temperature    298
_cell_volume                     6039.5(5)
_exptl_crystal_density_diffrn    1.492
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C36 H28 Cl N P2 Pd '
_cod_database_code               4063107
loop_
_symmetry_equiv_pos_as_xyz
+X,+Y,+Z
'+X,+Y+ 1/2,+Z+ 1/2'
'+X+ 1/2,+Y,+Z+ 1/2'
'+X+ 1/2,+Y+ 1/2,+Z'
-X,-Y,+Z
'-X,-Y+ 1/2,+Z+ 1/2'
'-X+ 1/2,-Y,+Z+ 1/2'
'-X+ 1/2,-Y+ 1/2,+Z'
'-X+ 1/4,+Y+ 1/4,+Z+ 1/4'
'-X+ 1/4,+Y+ 3/4,+Z+ 3/4'
'-X+ 3/4,+Y+ 1/4,+Z+ 3/4'
'-X+ 3/4,+Y+ 3/4,+Z+ 1/4'
'+X+ 1/4,-Y+ 1/4,+Z+ 1/4'
'+X+ 1/4,-Y+ 3/4,+Z+ 3/4'
'+X+ 3/4,-Y+ 1/4,+Z+ 3/4'
'+X+ 3/4,-Y+ 3/4,+Z+ 1/4'
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
Pd1 Pd 0.0000 0.0000 0.83279(7) 0.0401(3) Uani 1 2 d S . .
Cl1 Cl 0.0000 0.0000 1.0660(5) 0.0823(16) Uani 1 2 d S . .
P1 P 0.07221(9) 0.05624(6) 0.8030(2) 0.0400(5) Uiso 1 1 d . . .
N1 N 0.0000 0.0000 0.6255(11) 0.038(3) Uani 1 2 d S . .
C1 C 0.1692(4) 0.0464(2) 0.7946(9) 0.0419(17) Uani 1 1 d . . .
C2 C 0.2126(5) 0.0475(3) 0.9091(11) 0.057(2) Uani 1 1 d . . .
C3 C 0.2856(5) 0.0382(3) 0.8996(12) 0.063(3) Uani 1 1 d . . .
C4 C 0.3142(5) 0.0277(3) 0.7795(12) 0.066(3) Uani 1 1 d . . .
C5 C 0.2731(5) 0.0268(3) 0.6668(12) 0.066(3) Uani 1 1 d . . .
C6 C 0.2004(4) 0.0366(3) 0.6717(10) 0.051(2) Uani 1 1 d . . .
C7 C 0.0477(3) 0.0682(2) 0.6309(8) 0.0411(18) Uani 1 1 d . . .
C8 C 0.0137(4) 0.0369(2) 0.5606(8) 0.0395(18) Uani 1 1 d . . .
C9 C -0.0077(4) 0.0452(3) 0.4260(10) 0.054(2) Uani 1 1 d . . .
C10 C 0.0072(5) 0.0824(3) 0.3681(9) 0.062(3) Uani 1 1 d . . .
C11 C 0.0431(5) 0.1121(3) 0.4378(11) 0.061(2) Uani 1 1 d . . .
C12 C 0.0624(4) 0.1055(2) 0.5704(9) 0.0474(18) Uani 1 1 d . . .
C13 C 0.0604(4) 0.1022(2) 0.9022(8) 0.0440(18) Uani 1 1 d . . .
C14 C 0.1126(4) 0.1326(3) 0.9080(9) 0.052(2) Uani 1 1 d . . .
C15 C 0.0993(5) 0.1677(3) 0.9765(10) 0.059(2) Uani 1 1 d . . .
C16 C 0.0340(5) 0.1740(3) 1.0384(10) 0.065(2) Uani 1 1 d . . .
C17 C -0.0188(6) 0.1439(3) 1.0353(11) 0.072(3) Uani 1 1 d . . .
C18 C -0.0053(5) 0.1084(3) 0.9681(11) 0.058(2) Uani 1 1 d . . .
H2 H 0.1913 0.0551 0.9937 0.069 Uiso 1 1 d R . .
H3 H 0.3163 0.0371 0.9774 0.075 Uiso 1 1 d R . .
H4 H 0.3647 0.0218 0.7701 0.079 Uiso 1 1 d R . .
H5 H 0.2945 0.0202 0.5814 0.079 Uiso 1 1 d R . .
H6 H 0.1706 0.0359 0.5925 0.062 Uiso 1 1 d R . .
H9 H -0.0329 0.0240 0.3788 0.065 Uiso 1 1 d R . .
H10 H -0.0070 0.0879 0.2768 0.074 Uiso 1 1 d R . .
H11 H 0.0553 0.1374 0.3955 0.073 Uiso 1 1 d R . .
H12 H 0.0860 0.1265 0.6215 0.057 Uiso 1 1 d R . .
H14 H 0.1581 0.1290 0.8632 0.063 Uiso 1 1 d R . .
H15 H 0.1356 0.1885 0.9822 0.070 Uiso 1 1 d R . .
H16 H 0.0233 0.1988 1.0854 0.078 Uiso 1 1 d R . .
H17 H -0.0638 0.1485 1.0807 0.087 Uiso 1 1 d R . .
H18 H -0.0410 0.0873 0.9629 0.069 Uiso 1 1 d R . .
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
Pd1 N1 2.056(11) . ?
Pd1 P1 2.3009(18) 2 ?
Pd1 P1 2.3010(18) . ?
Pd1 Cl1 2.313(5) . ?
P1 C7 1.810(8) . ?
P1 C13 1.816(8) . ?
P1 C1 1.828(7) . ?
N1 C8 1.396(9) . ?
N1 C8 1.396(9) 2 ?
C1 C6 1.387(12) . ?
C1 C2 1.392(12) . ?
C2 C3 1.389(14) . ?
C3 C4 1.349(16) . ?
C4 C5 1.353(14) . ?
C5 C6 1.385(12) . ?
C7 C12 1.392(11) . ?
C7 C8 1.393(11) . ?
C8 C9 1.420(13) . ?
C9 C10 1.378(14) . ?
C10 C11 1.368(14) . ?
C11 C12 1.381(14) . ?
C13 C14 1.392(11) . ?
C13 C18 1.397(11) . ?
C14 C15 1.361(12) . ?
C15 C16 1.372(14) . ?
C16 C17 1.390(15) . ?
C17 C18 1.367(14) . ?
C2 H2 0.9603 . ?
C3 H3 0.9592 . ?
C4 H4 0.9598 . ?
C5 H5 0.9600 . ?
C6 H6 0.9603 . ?
C9 H9 0.9606 . ?
C10 H10 0.9601 . ?
C11 H11 0.9586 . ?
C12 H12 0.9616 . ?
C14 H14 0.9600 . ?
C15 H15 0.9607 . ?
C16 H16 0.9599 . ?
C17 H17 0.9593 . ?
C18 H18 0.9597 . ?
