#------------------------------------------------------------------------------
#$Date: 2017-09-11 02:33:15 +0300 (Mon, 11 Sep 2017) $
#$Revision: 200426 $
#$URL: file:///home/coder/svn-repositories/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'
'Göhner, Martin'
'Steimann, Manfred'
'Nachtigall, Christiane'
_publ_section_title
;
Crystal structure of bis(1,3-diisopropyl-4,5-dimethylimidazolium) 
tetrachloropalladate dihydrate, (C₁₁H₂₁N₂)₂PdCl₄ · 
2H₂O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für 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_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 ?
