#------------------------------------------------------------------------------
#$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/8/8101584.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_8101584
_journal_name_full  'Zeitschrift fur Kristallographie - NCS'
_journal_year       1999
_publ_section_title
;
 Crystal Structure of Bis(1,3-diisopropyl-4,5-dimethylimidazolium)tetrachloro-
 palladate dihydrate, (C11H21N2)2PdCl4 . 2H2O
;
loop_
_publ_author_name
  'Kuhn, Norbert'
  'G\"ohner, Martin'
  'Steimann, Manfred'
  'Nachtigall, Christiane'
_chemical_formula_sum   'C22 H46 Cl4 N4 O2 Pd'
_chemical_formula_weight  646.83
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'
_cell_length_a  13.176(5)
_cell_length_b  14.043(2)
_cell_length_c  17.289(6)
_cell_angle_alpha  90.00
_cell_angle_beta  108.75(3)
_cell_angle_gamma  90.00
_cell_volume  3029.3(16)
_cell_formula_units_Z  4
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.418
_diffrn_ambient_temperature  173(2)
_refine_ls_R_factor_obs  0.0476
_refine_ls_wR_factor_obs  0.1121
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_thermal_displace_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 0.55945(3) 0.09942(2) 0.81035(2) 0.02881(11) Uani 1 4 d . . .
Cl3 Cl 0.53828(9) 0.21952(8) 0.89550(8) 0.0399(3) Uani 1 4 d . . .
Cl2 Cl 0.74572(8) 0.11043(8) 0.86368(7) 0.0365(2) Uani 1 4 d . . .
Cl4 Cl 0.57875(11) -0.01798(11) 0.72471(11) 0.0595(4) Uani 1 4 d . . .
Cl1 Cl 0.37588(9) 0.08274(9) 0.75816(8) 0.0431(3) Uani 1 4 d . . .
N4 N 0.8039(3) 0.3981(3) 0.9786(2) 0.0338(7) Uani 1 4 d . . .
N1 N 0.2344(3) 0.1380(3) 0.9403(2) 0.0333(8) Uani 1 4 d . . .
N2 N 0.1751(3) 0.2397(3) 0.8416(2) 0.0325(8) Uani 1 4 d . . .
N3 N 0.7188(3) 0.4347(3) 0.8525(2) 0.0334(8) Uani 1 4 d . . .
C13 C 0.0870(3) 0.2061(3) 0.8619(3) 0.0334(9) Uani 1 4 d . . .
C12 C 0.1244(3) 0.1423(3) 0.9231(3) 0.0336(9) Uani 1 4 d . . .
C11 C 0.2629(3) 0.1965(3) 0.8895(3) 0.0338(9) Uani 1 4 d . . .
H11A H 0.3337 0.2056 0.8880 0.041 Uiso 1 4 calc R . .
C9 C 0.0653(4) 0.0849(3) 0.9668(4) 0.0471(12) Uani 1 4 d . . .
H9A H -0.0113 0.0997 0.9450 0.056 Uiso 1 4 calc R . .
H9B H 0.0919 0.1001 1.0252 0.056 Uiso 1 4 calc R . .
H9C H 0.0764 0.0170 0.9590 0.056 Uiso 1 4 calc R . .
C8 C 0.7534(4) 0.3631(3) 0.9048(3) 0.0345(9) Uani 1 4 d . . .
H8A H 0.7435 0.2973 0.8915 0.041 Uiso 1 4 calc R . .
C7 C 0.8013(4) 0.4975(3) 0.9738(3) 0.0392(10) Uani 1 4 d . . .
C6 C -0.0239(4) 0.2429(4) 0.8221(4) 0.0457(12) Uani 1 4 d . . .
H6A H -0.0736 0.2098 0.8447 0.055 Uiso 1 4 calc R . .
H6B H -0.0452 0.2316 0.7631 0.055 Uiso 1 4 calc R . .
H6C H -0.0257 0.3113 0.8325 0.055 Uiso 1 4 calc R . .
C5 C 0.7485(4) 0.5195(3) 0.8948(3) 0.0405(10) Uani 1 4 d . . .
C4 C 0.6554(4) 0.4271(4) 0.7646(3) 0.0405(10) Uani 1 4 d . . .
H4A H 0.6765 0.4811 0.7353 0.049 Uiso 1 4 calc R . .
C3 C 0.8612(4) 0.3439(3) 1.0539(3) 0.0417(11) Uani 1 4 d . . .
H3A H 0.8584 0.3821 1.1020 0.050 Uiso 1 4 calc R . .
C2 C 0.8478(6) 0.5587(4) 1.0471(4) 0.0606(16) Uani 1 4 d . . .
H2A H 0.8376 0.6258 1.0311 0.073 Uiso 1 4 calc R . .
H2B H 0.9245 0.5452 1.0710 0.073 Uiso 1 4 calc R . .
H2C H 0.8117 0.5452 1.0874 0.073 Uiso 1 4 calc R . .
C1 C 0.3087(4) 0.0735(3) 1.0009(3) 0.0392(10) Uani 1 4 d . . .
H1A H 0.2696 0.0472 1.0371 0.047 Uiso 1 4 calc R . .
C25 C 0.1700(4) 0.3061(4) 0.7732(3) 0.0428(11) Uani 1 4 d . . .
H25A H 0.1164 0.3571 0.7717 0.051 Uiso 1 4 calc R . .
C24 C 0.6812(5) 0.3350(4) 0.7291(3) 0.0502(13) Uani 1 4 d . . .
H24A H 0.7583 0.3321 0.7373 0.060 Uiso 1 4 calc R . .
H24B H 0.6414 0.3325 0.6705 0.060 Uiso 1 4 calc R . .
H24C H 0.6606 0.2808 0.7566 0.060 Uiso 1 4 calc R . .
C23 C 0.3398(6) -0.0081(4) 0.9575(4) 0.0567(15) Uani 1 4 d . . .
H23A H 0.2753 -0.0427 0.9257 0.068 Uiso 1 4 calc R . .
H23B H 0.3873 -0.0512 0.9977 0.068 Uiso 1 4 calc R . .
H23C H 0.3771 0.0161 0.9209 0.068 Uiso 1 4 calc R . .
C22 C 0.8059(6) 0.2491(5) 1.0556(4) 0.0608(16) Uani 1 4 d . . .
H22A H 0.7313 0.2606 1.0525 0.073 Uiso 1 4 calc R . .
H22B H 0.8432 0.2155 1.1064 0.073 Uiso 1 4 calc R . .
H22C H 0.8076 0.2103 1.0089 0.073 Uiso 1 4 calc R . .
C21 C 0.7251(6) 0.6147(4) 0.8546(4) 0.0571(15) Uani 1 4 d . . .
H21A H 0.7527 0.6648 0.8954 0.069 Uiso 1 4 calc R . .
H21B H 0.6475 0.6223 0.8295 0.069 Uiso 1 4 calc R . .
H21C H 0.7599 0.6195 0.8124 0.069 Uiso 1 4 calc R . .
C20 C 0.2780(4) 0.3523(4) 0.7861(4) 0.0524(14) Uani 1 4 d . . .
H20A H 0.2998 0.3872 0.8379 0.063 Uiso 1 4 calc R . .
H20B H 0.2729 0.3965 0.7411 0.063 Uiso 1 4 calc R . .
H20C H 0.3313 0.3031 0.7875 0.063 Uiso 1 4 calc R . .
C19 C 0.4042(5) 0.1291(4) 1.0536(4) 0.0561(15) Uani 1 4 d . . .
H19A H 0.3795 0.1806 1.0814 0.067 Uiso 1 4 calc R . .
H19B H 0.4435 0.1561 1.0193 0.067 Uiso 1 4 calc R . .
H19C H 0.4516 0.0865 1.0944 0.067 Uiso 1 4 calc R . .
C18 C 0.5371(4) 0.4383(6) 0.7547(4) 0.0637(17) Uani 1 4 d . . .
H18A H 0.5258 0.4988 0.7789 0.076 Uiso 1 4 calc R . .
H18B H 0.5141 0.3856 0.7823 0.076 Uiso 1 4 calc R . .
H18C H 0.4952 0.4377 0.6965 0.076 Uiso 1 4 calc R . .
C17 C 0.1323(5) 0.2509(5) 0.6938(4) 0.0568(15) Uani 1 4 d . . .
H17A H 0.0625 0.2219 0.6877 0.068 Uiso 1 4 calc R . .
H17B H 0.1844 0.2009 0.6944 0.068 Uiso 1 4 calc R . .
H17C H 0.1256 0.2942 0.6480 0.068 Uiso 1 4 calc R . .
C26 C 0.9770(5) 0.3329(5) 1.0596(5) 0.0687(19) Uani 1 4 d . . .
H26A H 1.0085 0.3959 1.0585 0.082 Uiso 1 4 calc R . .
H26B H 0.9819 0.2952 1.0132 0.082 Uiso 1 4 calc R . .
H26C H 1.0161 0.3006 1.1107 0.082 Uiso 1 4 calc R . .
O1 O 0.5456(5) 0.5891(5) 0.9707(4) 0.0776(16) Uani 1 4 d . . .
O2 O 0.4455(19) 0.5599(8) 0.9351(10) 0.116(7) Uani 0.50 4 d P . .
O3 O 0.480(2) 0.5606(13) 0.9990(16) 0.155(9) Uani 0.50 4 d P . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pd1 0.02513(15) 0.02819(15) 0.03386(17) 0.00209(13) 0.01053(11) -0.00017(12)
Cl3 0.0323(5) 0.0414(5) 0.0481(6) -0.0073(5) 0.0159(5) 0.0005(4)
Cl2 0.0270(4) 0.0393(5) 0.0442(6) -0.0034(4) 0.0128(4) -0.0018(4)
Cl4 0.0406(6) 0.0582(8) 0.0784(10) -0.0332(7) 0.0172(6) -0.0029(6)
Cl1 0.0283(5) 0.0568(7) 0.0429(6) -0.0031(5) 0.0098(4) -0.0017(4)
N4 0.0322(17) 0.0375(17) 0.0290(17) 0.0019(16) 0.0063(14) 0.0009(15)
N1 0.0273(17) 0.0375(17) 0.036(2) 0.0079(15) 0.0120(15) 0.0031(14)
N2 0.0235(16) 0.0332(17) 0.040(2) 0.0032(15) 0.0092(14) 0.0009(13)
N3 0.0283(17) 0.0376(17) 0.0333(19) 0.0033(15) 0.0087(15) -0.0028(14)
C13 0.0244(19) 0.0321(19) 0.043(2) -0.0005(17) 0.0100(17) -0.0041(15)
C12 0.028(2) 0.034(2) 0.041(2) -0.0035(18) 0.0149(18) -0.0044(16)
C11 0.0259(19) 0.035(2) 0.041(2) 0.0071(18) 0.0118(17) 0.0033(15)
C9 0.040(2) 0.043(3) 0.064(3) 0.013(2) 0.024(2) -0.003(2)
C8 0.034(2) 0.0334(19) 0.033(2) -0.0026(17) 0.0075(17) -0.0053(17)
C7 0.040(2) 0.034(2) 0.040(3) -0.0051(18) 0.0071(19) 0.0002(17)
C6 0.022(2) 0.047(3) 0.064(3) 0.004(2) 0.009(2) -0.0016(18)
C5 0.048(3) 0.032(2) 0.042(3) -0.0011(19) 0.016(2) -0.0006(19)
C4 0.036(2) 0.046(2) 0.033(2) 0.0077(18) 0.0025(18) -0.0074(18)
C3 0.046(3) 0.042(2) 0.028(2) 0.0013(18) 0.0005(19) 0.001(2)
C2 0.085(5) 0.041(3) 0.050(3) -0.011(2) 0.014(3) -0.004(3)
C1 0.035(2) 0.044(2) 0.041(3) 0.0174(19) 0.0156(19) 0.0048(18)
C25 0.032(2) 0.046(2) 0.048(3) 0.016(2) 0.010(2) 0.0120(19)
C24 0.058(3) 0.050(3) 0.034(3) -0.002(2) 0.003(2) -0.007(2)
C23 0.071(4) 0.045(3) 0.058(3) 0.013(3) 0.026(3) 0.023(3)
C22 0.079(4) 0.061(3) 0.037(3) 0.009(2) 0.011(3) -0.015(3)
C21 0.073(4) 0.038(3) 0.055(3) 0.009(2) 0.013(3) 0.006(2)
C20 0.039(3) 0.054(3) 0.067(4) 0.024(3) 0.022(2) 0.004(2)
C19 0.049(3) 0.058(3) 0.049(3) 0.014(2) -0.002(2) 0.003(2)
C18 0.028(2) 0.098(5) 0.058(4) 0.022(3) 0.005(2) -0.001(3)
C17 0.042(3) 0.085(4) 0.041(3) 0.012(3) 0.010(2) 0.015(3)
C26 0.043(3) 0.068(4) 0.082(5) 0.014(4) 0.004(3) 0.013(3)
O1 0.076(4) 0.101(4) 0.060(3) 0.007(3) 0.028(3) 0.030(3)
O2 0.23(2) 0.042(5) 0.093(10) 0.020(6) 0.074(13) 0.023(8)
O3 0.21(2) 0.101(12) 0.138(17) -0.040(12) 0.030(17) 0.069(14)
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 Cl4 2.2840(14) . ?
Pd1 Cl1 2.3057(15) . ?
Pd1 Cl3 2.3138(12) . ?
Pd1 Cl2 2.3330(15) . ?
N4 C8 1.330(6) . ?
N4 C7 1.398(6) . ?
N4 C3 1.488(6) . ?
N1 C11 1.341(6) . ?
N1 C12 1.384(6) . ?
N1 C1 1.490(6) . ?
N2 C11 1.334(6) . ?
N2 C13 1.398(5) . ?
N2 C25 1.490(6) . ?
N3 C8 1.331(6) . ?
N3 C5 1.387(6) . ?
N3 C4 1.485(6) . ?
C13 C12 1.353(7) . ?
C13 C6 1.493(6) . ?
C12 C9 1.484(6) . ?
C7 C5 1.353(7) . ?
C7 C2 1.490(7) . ?
C5 C21 1.492(7) . ?
C4 C24 1.517(8) . ?
C4 C18 1.520(7) . ?
C3 C26 1.505(8) . ?
C3 C22 1.522(8) . ?
C1 C23 1.497(8) . ?
C1 C19 1.512(8) . ?
C25 C20 1.514(7) . ?
C25 C17 1.515(8) . ?
O1 O3 1.19(3) . ?
O1 O2 1.33(2) . ?
O2 O3 1.05(3) . ?
O3 O3 1.78(3) 3_667 ?