#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/01/4100145.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_4100145
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0435182
_journal_year                    2005
_chemical_formula_moiety         'C10 H8 Cl2 F2 N2 Pd1, C H3 O'
_chemical_formula_sum            'C11 H11 Cl2 F2 N2 O Pd'
_chemical_formula_weight         402.54
_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                 96.578(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   3.8484(16)
_cell_length_b                   11.719(5)
_cell_length_c                   15.637(7)
_cell_measurement_temperature    150(2)
_cell_volume                     700.6(5)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.894
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C11 H11 Cl2 F2 N2 O1 Pd1'
_cod_database_code               4100145
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 0.0000 0.0154(2) Uani 1 2 d S . .
Cl1 Cl 0.2867(3) 0.34332(9) 0.06375(8) 0.0214(3) Uani 1 1 d . . .
N1 N 0.0667(9) 0.5844(3) 0.1130(3) 0.0176(8) Uani 1 1 d . . .
C2 C 0.2141(12) 0.6880(4) 0.1176(3) 0.0204(10) Uani 1 1 d . . .
H2 H 0.2897 0.7216 0.0676 0.024 Uiso 1 1 calc R . .
C3 C 0.2564(13) 0.7465(4) 0.1950(3) 0.0248(11) Uani 1 1 d . . .
F1 F 0.4076(9) 0.8505(3) 0.1970(2) 0.0374(8) Uani 1 1 d . . .
C4 C 0.1566(12) 0.7003(5) 0.2697(3) 0.0256(11) Uani 1 1 d . . .
H4 H 0.1909 0.7400 0.3229 0.031 Uiso 1 1 calc R . .
C5 C 0.0035(13) 0.5928(5) 0.2630(3) 0.0266(11) Uani 1 1 d . . .
H5 H -0.0737 0.5575 0.3121 0.032 Uiso 1 1 calc R . .
C6 C -0.0360(13) 0.5371(4) 0.1837(3) 0.0223(10) Uani 1 1 d . . .
H6 H -0.1390 0.4633 0.1799 0.027 Uiso 1 1 calc R . .
O1 O 0.397(4) 0.4491(15) 0.5106(10) 0.103(4) Uiso 0.50 1 d P . .
C1 C 0.116(4) 0.5113(12) 0.4977(11) 0.049(4) Uiso 0.50 1 d P . .
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 2.015(4) . ?
Pd1 N1 2.015(4) 3_565 ?
Pd1 Cl1 2.3087(13) . ?
Pd1 Cl1 2.3087(13) 3_565 ?
N1 C6 1.337(6) . ?
N1 C2 1.339(6) . ?
C2 C3 1.384(7) . ?
C3 F1 1.349(6) . ?
C3 C4 1.381(8) . ?
C4 C5 1.389(7) . ?
C5 C6 1.393(7) . ?
O1 C1 1.30(2) . ?
