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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/07/8100744.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_8100744
loop_
_publ_author_name
'Bentefrit, F.'
'Tomas, A.'
'Morgant, G.'
'Nguyen-Huy, D.'
'Lemoine, P.'
'Viossat, B.'
_publ_section_title
;
Crystal structure of dichloro[1-(p-chlorophenyl)-5-isopropylbiguanide]-
palladium(II), C₁₁H₁₆Cl₃N₅Pd
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              505
_journal_page_last               506
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C11 H16 Cl3 N5 Pd'
_chemical_formula_structural     'C11 H16 Cl3 N5 Pd'
_chemical_formula_sum            'C11 H16 Cl3 N5 Pd'
_chemical_formula_weight         431.04
_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                78.27(2)
_cell_angle_beta                 70.85(2)
_cell_angle_gamma                84.53(2)
_cell_formula_units_Z            2
_cell_length_a                   8.1980(10)
_cell_length_b                   8.614(2)
_cell_length_c                   11.882(4)
_cell_measurement_temperature    293(2)
_cell_volume                     775.7(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_density_meas      1.80(2)
_cod_database_code               8100744
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd -0.09109(2) 0.18937(3) 0.560114(18) 0.03245(9) Uani 1 d . . .
Cl1 Cl -0.31509(9) 0.04711(11) 0.70483(8) 0.0501(2) Uani 1 d . . .
Cl2 Cl -0.26799(10) 0.33586(11) 0.45790(7) 0.0508(2) Uani 1 d . . .
Cl4 Cl -0.03296(11) -0.36378(11) 1.19189(7) 0.0520(2) Uani 1 d . . .
N1 N 0.3083(3) 0.0043(3) 0.7042(2) 0.0433(6) Uani 1 d . . .
H1 H 0.4191 0.0087 0.6800 0.052 Uiso 1 calc R . .
N2 N 0.0609(3) 0.0708(3) 0.6469(2) 0.0398(5) Uani 1 d . . .
H2 H 0.0116 -0.0025 0.7062 0.048 Uiso 1 calc R . .
N3 N 0.3227(3) 0.1856(3) 0.5323(2) 0.0390(5) Uani 1 d . . .
H3 H 0.4300 0.1868 0.5264 0.047 Uiso 1 calc R . .
N4 N 0.1126(3) 0.3031(3) 0.4447(2) 0.0416(6) Uani 1 d . . .
H4 H 0.0924 0.3739 0.3880 0.050 Uiso 1 calc R . .
N5 N 0.4022(3) 0.3624(3) 0.3545(2) 0.0407(6) Uani 1 d . . .
H5 H 0.5046 0.3427 0.3595 0.049 Uiso 1 calc R . .
C1 C 0.2272(4) -0.0868(4) 0.8199(3) 0.0375(6) Uani 1 d . . .
C2 C 0.2634(4) -0.0583(4) 0.9201(3) 0.0436(7) Uani 1 d . . .
H20 H 0.3398 0.0204 0.9101 0.052 Uiso 1 calc R . .
C3 C 0.1882(4) -0.1443(4) 1.0336(3) 0.0454(7) Uani 1 d . . .
H30 H 0.2161 -0.1269 1.0997 0.054 Uiso 1 calc R . .
C4 C 0.0703(4) -0.2572(4) 1.0480(3) 0.0396(6) Uani 1 d . . .
C5 C 0.0318(4) -0.2875(3) 0.9502(3) 0.0418(7) Uani 1 d . . .
H50 H -0.0490 -0.3627 0.9614 0.050 Uiso 1 calc R . .
C6 C 0.1141(4) -0.2054(3) 0.8352(3) 0.0416(7) Uani 1 d . . .
H60 H 0.0938 -0.2295 0.7682 0.050 Uiso 1 calc R . .
C7 C 0.2227(3) 0.0846(3) 0.6295(3) 0.0347(6) Uani 1 d . . .
C8 C 0.2720(4) 0.2863(3) 0.4421(3) 0.0355(6) Uani 1 d . . .
C9 C 0.3821(4) 0.4770(4) 0.2506(3) 0.0421(7) Uani 1 d . . .
H9 H 0.2795 0.5446 0.2790 0.051 Uiso 1 calc R . .
C10 C 0.3569(5) 0.3934(4) 0.1565(3) 0.0532(8) Uani 1 d . . .
H10A H 0.2566 0.3296 0.1927 0.080 Uiso 1 calc R . .
H10B H 0.4566 0.3269 0.1275 0.080 Uiso 1 calc R . .
H10C H 0.3415 0.4710 0.0900 0.080 Uiso 1 calc R . .
C11 C 0.5384(5) 0.5801(4) 0.1992(4) 0.0582(9) Uani 1 d . . .
H11A H 0.5496 0.6304 0.2612 0.087 Uiso 1 calc R . .
H11B H 0.5247 0.6596 0.1332 0.087 Uiso 1 calc R . .
H11C H 0.6401 0.5156 0.1705 0.087 Uiso 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 N2 1.958(2) . ?
Pd1 N4 1.973(2) . ?
Pd1 Cl1 2.3090(11) . ?
Pd1 Cl2 2.3138(9) . ?
Cl4 C4 1.744(3) . ?
N1 C7 1.351(4) . ?
N1 C1 1.418(4) . ?
N1 H1 0.8600 . ?
N2 C7 1.287(4) . ?
N2 H2 0.8600 . ?
N3 C7 1.368(4) . ?
N3 C8 1.385(4) . ?
N3 H3 0.8600 . ?
N4 C8 1.292(4) . ?
N4 H4 0.8600 . ?
N5 C8 1.334(4) . ?
N5 C9 1.460(4) . ?
N5 H5 0.8600 . ?
C1 C2 1.389(4) . ?
C1 C6 1.390(4) . ?
C2 C3 1.372(5) . ?
C2 H20 0.9300 . ?
C3 C4 1.383(5) . ?
C3 H30 0.9300 . ?
C4 C5 1.378(4) . ?
C5 C6 1.385(4) . ?
C5 H50 0.9300 . ?
C6 H60 0.9300 . ?
C9 C11 1.512(5) . ?
C9 C10 1.523(5) . ?
C9 H9 0.9800 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
