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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/4/10/01/4100147.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_4100147
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0435182
_journal_year                    2005
_chemical_formula_moiety         'C10 H8 Br2 Cl2 N2 Pd'
_chemical_formula_sum            'C10 H8 Br2 Cl2 N2 Pd'
_chemical_formula_weight         493.30
_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                 93.529(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   3.9496(7)
_cell_length_b                   13.924(2)
_cell_length_c                   12.034(2)
_cell_measurement_temperature    150(2)
_cell_volume                     660.6(2)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    2.480
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4100147
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 0.5000 0.5000 0.0000 0.01495(13) Uani 1 2 d S . .
Cl1 Cl 0.1824(2) 0.53789(6) -0.16255(7) 0.01929(19) Uani 1 1 d . . .
N1 N 0.4903(7) 0.3600(2) -0.0436(2) 0.0161(6) Uani 1 1 d . . .
C2 C 0.3610(8) 0.2945(2) 0.0243(3) 0.0175(7) Uani 1 1 d . . .
H2 H 0.2713 0.3145 0.0921 0.021 Uiso 1 1 calc R . .
C3 C 0.3584(8) 0.1978(2) -0.0042(3) 0.0184(7) Uani 1 1 d . . .
Br1 Br 0.19077(9) 0.10863(2) 0.09782(3) 0.02333(13) Uani 1 1 d . . .
C4 C 0.4839(9) 0.1675(2) -0.1026(3) 0.0210(7) Uani 1 1 d . . .
H4 H 0.4806 0.1015 -0.1229 0.025 Uiso 1 1 calc R . .
C5 C 0.6153(9) 0.2366(2) -0.1711(3) 0.0219(7) Uani 1 1 d . . .
H5 H 0.7040 0.2184 -0.2396 0.026 Uiso 1 1 calc R . .
C6 C 0.6165(8) 0.3319(2) -0.1393(3) 0.0185(7) Uani 1 1 d . . .
H6 H 0.7090 0.3786 -0.1863 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 2.019(3) . ?
Pd1 N1 2.019(3) 3_665 ?
Pd1 Cl1 2.3188(9) . ?
Pd1 Cl1 2.3188(9) 3_665 ?
N1 C6 1.341(4) . ?
N1 C2 1.346(4) . ?
C2 C3 1.390(4) . ?
C3 C4 1.377(5) . ?
C3 Br1 1.894(3) . ?
C4 C5 1.389(5) . ?
C5 C6 1.381(5) . ?
