#------------------------------------------------------------------------------
#$Date: 2017-09-11 00:33:15 +0100 (Mon, 11 Sep 2017) $
#$Revision: 200426 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/15/8101584.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
loop_
_publ_author_name
'Kuhn, Norbert'
'G\"ohner, Martin'
'Steimann, Manfred'
'Nachtigall, Christiane'
_publ_section_title
;
Crystal structure of bis(1,3-diisopropyl-4,5-dimethylimidazolium) 
tetrachloropalladate dihydrate, (C~11~H~21~N~2~)~2~PdCl~4~ · 
2H~2~O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              565
_journal_page_last               566
_journal_volume                  214
_journal_year                    1999
_chemical_formula_sum            'C22 H46 Cl4 N4 O2 Pd'
_chemical_formula_weight         646.83
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 108.75(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.176(5)
_cell_length_b                   14.043(2)
_cell_length_c                   17.289(6)
_cell_measurement_temperature    173(2)
_cell_volume                     3029.3(16)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.418
_refine_ls_R_factor_obs          0.0476
_refine_ls_wR_factor_obs         0.1121
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-09-11
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8101584
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'
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_
_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
_atom_site_attached_hydrogens
Pd1 Pd 0.55945(3) 0.09942(2) 0.81035(2) 0.02881(11) Uani 1 4 d . . . 0
Cl3 Cl 0.53828(9) 0.21952(8) 0.89550(8) 0.0399(3) Uani 1 4 d . . . 0
Cl2 Cl 0.74572(8) 0.11043(8) 0.86368(7) 0.0365(2) Uani 1 4 d . . . 0
Cl4 Cl 0.57875(11) -0.01798(11) 0.72471(11) 0.0595(4) Uani 1 4 d . . . 0
Cl1 Cl 0.37588(9) 0.08274(9) 0.75816(8) 0.0431(3) Uani 1 4 d . . . 0
N4 N 0.8039(3) 0.3981(3) 0.9786(2) 0.0338(7) Uani 1 4 d . . . 0
N1 N 0.2344(3) 0.1380(3) 0.9403(2) 0.0333(8) Uani 1 4 d . . . 0
N2 N 0.1751(3) 0.2397(3) 0.8416(2) 0.0325(8) Uani 1 4 d . . . 0
N3 N 0.7188(3) 0.4347(3) 0.8525(2) 0.0334(8) Uani 1 4 d . . . 0
C13 C 0.0870(3) 0.2061(3) 0.8619(3) 0.0334(9) Uani 1 4 d . . . 0
C12 C 0.1244(3) 0.1423(3) 0.9231(3) 0.0336(9) Uani 1 4 d . . . 0
C11 C 0.2629(3) 0.1965(3) 0.8895(3) 0.0338(9) Uani 1 4 d . . . 0
H11A H 0.3337 0.2056 0.8880 0.041 Uiso 1 4 calc R . . 0
C9 C 0.0653(4) 0.0849(3) 0.9668(4) 0.0471(12) Uani 1 4 d . . . 0
H9A H -0.0113 0.0997 0.9450 0.056 Uiso 1 4 calc R . . 0
H9B H 0.0919 0.1001 1.0252 0.056 Uiso 1 4 calc R . . 0
H9C H 0.0764 0.0170 0.9590 0.056 Uiso 1 4 calc R . . 0
C8 C 0.7534(4) 0.3631(3) 0.9048(3) 0.0345(9) Uani 1 4 d . . . 0
H8A H 0.7435 0.2973 0.8915 0.041 Uiso 1 4 calc R . . 0
C7 C 0.8013(4) 0.4975(3) 0.9738(3) 0.0392(10) Uani 1 4 d . . . 0
C6 C -0.0239(4) 0.2429(4) 0.8221(4) 0.0457(12) Uani 1 4 d . . . 0
H6A H -0.0736 0.2098 0.8447 0.055 Uiso 1 4 calc R . . 0
H6B H -0.0452 0.2316 0.7631 0.055 Uiso 1 4 calc R . . 0
H6C H -0.0257 0.3113 0.8325 0.055 Uiso 1 4 calc R . . 0
C5 C 0.7485(4) 0.5195(3) 0.8948(3) 0.0405(10) Uani 1 4 d . . . 0
C4 C 0.6554(4) 0.4271(4) 0.7646(3) 0.0405(10) Uani 1 4 d . . . 0
H4A H 0.6765 0.4811 0.7353 0.049 Uiso 1 4 calc R . . 0
C3 C 0.8612(4) 0.3439(3) 1.0539(3) 0.0417(11) Uani 1 4 d . . . 0
H3A H 0.8584 0.3821 1.1020 0.050 Uiso 1 4 calc R . . 0
C2 C 0.8478(6) 0.5587(4) 1.0471(4) 0.0606(16) Uani 1 4 d . . . 0
H2A H 0.8376 0.6258 1.0311 0.073 Uiso 1 4 calc R . . 0
H2B H 0.9245 0.5452 1.0710 0.073 Uiso 1 4 calc R . . 0
H2C H 0.8117 0.5452 1.0874 0.073 Uiso 1 4 calc R . . 0
C1 C 0.3087(4) 0.0735(3) 1.0009(3) 0.0392(10) Uani 1 4 d . . . 0
H1A H 0.2696 0.0472 1.0371 0.047 Uiso 1 4 calc R . . 0
C25 C 0.1700(4) 0.3061(4) 0.7732(3) 0.0428(11) Uani 1 4 d . . . 0
H25A H 0.1164 0.3571 0.7717 0.051 Uiso 1 4 calc R . . 0
C24 C 0.6812(5) 0.3350(4) 0.7291(3) 0.0502(13) Uani 1 4 d . . . 0
H24A H 0.7583 0.3321 0.7373 0.060 Uiso 1 4 calc R . . 0
H24B H 0.6414 0.3325 0.6705 0.060 Uiso 1 4 calc R . . 0
H24C H 0.6606 0.2808 0.7566 0.060 Uiso 1 4 calc R . . 0
C23 C 0.3398(6) -0.0081(4) 0.9575(4) 0.0567(15) Uani 1 4 d . . . 0
H23A H 0.2753 -0.0427 0.9257 0.068 Uiso 1 4 calc R . . 0
H23B H 0.3873 -0.0512 0.9977 0.068 Uiso 1 4 calc R . . 0
H23C H 0.3771 0.0161 0.9209 0.068 Uiso 1 4 calc R . . 0
C22 C 0.8059(6) 0.2491(5) 1.0556(4) 0.0608(16) Uani 1 4 d . . . 0
H22A H 0.7313 0.2606 1.0525 0.073 Uiso 1 4 calc R . . 0
H22B H 0.8432 0.2155 1.1064 0.073 Uiso 1 4 calc R . . 0
H22C H 0.8076 0.2103 1.0089 0.073 Uiso 1 4 calc R . . 0
C21 C 0.7251(6) 0.6147(4) 0.8546(4) 0.0571(15) Uani 1 4 d . . . 0
H21A H 0.7527 0.6648 0.8954 0.069 Uiso 1 4 calc R . . 0
H21B H 0.6475 0.6223 0.8295 0.069 Uiso 1 4 calc R . . 0
H21C H 0.7599 0.6195 0.8124 0.069 Uiso 1 4 calc R . . 0
C20 C 0.2780(4) 0.3523(4) 0.7861(4) 0.0524(14) Uani 1 4 d . . . 0
H20A H 0.2998 0.3872 0.8379 0.063 Uiso 1 4 calc R . . 0
H20B H 0.2729 0.3965 0.7411 0.063 Uiso 1 4 calc R . . 0
H20C H 0.3313 0.3031 0.7875 0.063 Uiso 1 4 calc R . . 0
C19 C 0.4042(5) 0.1291(4) 1.0536(4) 0.0561(15) Uani 1 4 d . . . 0
H19A H 0.3795 0.1806 1.0814 0.067 Uiso 1 4 calc R . . 0
H19B H 0.4435 0.1561 1.0193 0.067 Uiso 1 4 calc R . . 0
H19C H 0.4516 0.0865 1.0944 0.067 Uiso 1 4 calc R . . 0
C18 C 0.5371(4) 0.4383(6) 0.7547(4) 0.0637(17) Uani 1 4 d . . . 0
H18A H 0.5258 0.4988 0.7789 0.076 Uiso 1 4 calc R . . 0
H18B H 0.5141 0.3856 0.7823 0.076 Uiso 1 4 calc R . . 0
H18C H 0.4952 0.4377 0.6965 0.076 Uiso 1 4 calc R . . 0
C17 C 0.1323(5) 0.2509(5) 0.6938(4) 0.0568(15) Uani 1 4 d . . . 0
H17A H 0.0625 0.2219 0.6877 0.068 Uiso 1 4 calc R . . 0
H17B H 0.1844 0.2009 0.6944 0.068 Uiso 1 4 calc R . . 0
H17C H 0.1256 0.2942 0.6480 0.068 Uiso 1 4 calc R . . 0
C26 C 0.9770(5) 0.3329(5) 1.0596(5) 0.0687(19) Uani 1 4 d . . . 0
H26A H 1.0085 0.3959 1.0585 0.082 Uiso 1 4 calc R . . 0
H26B H 0.9819 0.2952 1.0132 0.082 Uiso 1 4 calc R . . 0
H26C H 1.0161 0.3006 1.1107 0.082 Uiso 1 4 calc R . . 0
O1 O 0.5456(5) 0.5891(5) 0.9707(4) 0.0776(16) Uani 1 4 d . . . 2
O2 O 0.4455(19) 0.5599(8) 0.9351(10) 0.116(7) Uani 0.50 4 d P . . 2
O3 O 0.480(2) 0.5606(13) 0.9990(16) 0.155(9) Uani 0.50 4 d P . . 2
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 ?