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#$Date: 2016-03-21 16:40:27 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178747 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/01/4100146.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_4100146
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0435182
_journal_year                    2005
_chemical_formula_sum            'C10 H8 Cl4 N2 Pd'
_chemical_formula_weight         404.38
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.979(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   3.911(3)
_cell_length_b                   13.721(12)
_cell_length_c                   12.029(10)
_cell_measurement_temperature    150(2)
_cell_volume                     643.1(16)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    2.088
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4100146
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Pd1 Pd 0.0000 0.5000 0.5000 0.0206(3) Uani 1 2 d S . .
Cl1 Cl 0.3294(5) 0.46258(15) 0.66368(17) 0.0254(5) Uani 1 1 d . . .
N1 N 0.0162(17) 0.6415(5) 0.5433(6) 0.0223(15) Uani 1 1 d . . .
C2 C 0.141(2) 0.7085(6) 0.4736(7) 0.0234(19) Uani 1 1 d . . .
H2 H 0.2228 0.6880 0.4053 0.028 Uiso 1 1 calc R . .
C3 C 0.148(2) 0.8061(6) 0.5020(7) 0.027(2) Uani 1 1 d . . .
Cl2 Cl 0.3031(6) 0.88823(15) 0.4086(2) 0.0372(6) Uani 1 1 d . . .
C4 C 0.027(2) 0.8389(6) 0.6018(7) 0.031(2) Uani 1 1 d . . .
H4 H 0.0294 0.9060 0.6213 0.037 Uiso 1 1 calc R . .
C5 C -0.095(2) 0.7688(6) 0.6701(7) 0.028(2) Uani 1 1 d . . .
H5 H -0.1744 0.7872 0.7396 0.033 Uiso 1 1 calc R . .
C6 C -0.103(2) 0.6709(6) 0.6381(7) 0.028(2) Uani 1 1 d . . .
H6 H -0.1970 0.6241 0.6851 0.033 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 2.010(7) 3_566 ?
Pd1 N1 2.010(7) . ?
Pd1 Cl1 2.315(3) 3_566 ?
Pd1 Cl1 2.315(3) . ?
N1 C6 1.332(10) . ?
N1 C2 1.362(10) . ?
C2 C3 1.382(11) . ?
C3 C4 1.403(11) . ?
C3 Cl2 1.737(8) . ?
C4 C5 1.378(11) . ?
C5 C6 1.397(11) . ?
