#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/01/4100148.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_4100148
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0435182
_journal_year                    2005
_chemical_formula_sum            'C10 H8 Cl2 I2 N2 Pd'
_chemical_formula_weight         587.28
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.787(2)
_cell_angle_beta                 96.369(2)
_cell_angle_gamma                101.532(2)
_cell_formula_units_Z            1
_cell_length_a                   4.1501(6)
_cell_length_b                   8.4147(11)
_cell_length_c                   10.1870(13)
_cell_measurement_temperature    150(2)
_cell_volume                     346.18(8)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    2.817
_cod_database_code               4100148
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.5000 0.5000 -0.5000 0.01519(12) Uani 1 2 d S . .
Cl1 Cl 0.1068(2) 0.32763(11) -0.64397(9) 0.0200(2) Uani 1 1 d . . .
N1 N 0.4689(7) 0.3271(4) -0.3646(3) 0.0161(6) Uani 1 1 d . . .
C2 C 0.3588(8) 0.3512(5) -0.2476(3) 0.0166(7) Uani 1 1 d . . .
H2 H 0.2957 0.4509 -0.2292 0.020 Uiso 1 1 calc R . .
C3 C 0.3365(9) 0.2329(4) -0.1539(4) 0.0150(7) Uani 1 1 d . . .
I1 I 0.19976(6) 0.27940(3) 0.03248(2) 0.01792(10) Uani 1 1 d . . .
C4 C 0.4223(9) 0.0853(4) -0.1824(4) 0.0183(8) Uani 1 1 d . . .
H4 H 0.4004 0.0012 -0.1208 0.022 Uiso 1 1 calc R . .
C5 C 0.5391(9) 0.0635(4) -0.3011(4) 0.0188(8) Uani 1 1 d . . .
H5 H 0.6037 -0.0351 -0.3218 0.023 Uiso 1 1 calc R . .
C6 C 0.5615(9) 0.1871(4) -0.3901(4) 0.0186(8) Uani 1 1 d . . .
H6 H 0.6450 0.1722 -0.4716 0.022 Uiso 1 1 calc 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 2.014(3) 2_664 ?
Pd1 N1 2.014(3) . ?
Pd1 Cl1 2.3200(9) . ?
Pd1 Cl1 2.3200(9) 2_664 ?
N1 C6 1.341(5) . ?
N1 C2 1.350(4) . ?
C2 C3 1.386(5) . ?
C3 C4 1.394(5) . ?
C3 I1 2.095(4) . ?
C4 C5 1.375(5) . ?
C5 C6 1.385(5) . ?
