#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/03/4000364.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_4000364
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm030296i
_journal_year                    2004
_chemical_formula_sum            'C54 H106 Cl4 N4 Pd'
_chemical_formula_weight         1059.63
_chemical_name_systematic
;
 bis[(N-docdecyl)imidazolium]tetrachloropalladate(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 91.345(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.1898(11)
_cell_length_b                   10.0913(8)
_cell_length_c                   40.111(3)
_cell_measurement_temperature    298(2)
_cell_volume                     6146.7(8)
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            18772
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.02
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.510
_exptl_crystal_colour            light_brown
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         7311
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0865
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0500P)²+95.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2096
_refine_ls_wR_factor_ref         0.2288
_reflns_number_gt                6052
_reflns_number_total             7311
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4000364
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_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 0.5000 0.48463(6) 0.2500 0.03970(18) Uani 1 2 d S . .
Cl1 Cl 0.43163(12) 0.32289(16) 0.21847(5) 0.0603(5) Uani 1 1 d . . .
Cl2 Cl 0.56901(11) 0.64576(15) 0.28206(4) 0.0522(4) Uani 1 1 d . . .
N1 N 0.8307(4) 0.5912(5) 0.29130(13) 0.0473(12) Uani 1 1 d . . .
N2 N 0.8273(4) 0.3781(5) 0.28745(12) 0.0453(12) Uani 1 1 d . . .
C1 C 0.7794(4) 0.4852(6) 0.29306(14) 0.0453(12) Uani 1 1 d . . .
H1A H 0.7196 0.4860 0.2975 0.054 Uiso 1 1 calc R . .
C2 C 0.9128(4) 0.4177(7) 0.28201(18) 0.0554(16) Uani 1 1 d . . .
H2A H 0.9605 0.3632 0.2775 0.066 Uiso 1 1 calc R . .
C3 C 0.9136(5) 0.5506(7) 0.28444(19) 0.0607(17) Uani 1 1 d . . .
H3A H 0.9623 0.6051 0.2819 0.073 Uiso 1 1 calc R . .
C4 C 0.8071(5) 0.7287(7) 0.29964(18) 0.0588(17) Uani 1 1 d . . .
H4A H 0.8376 0.7882 0.2849 0.071 Uiso 1 1 calc R . .
H4B H 0.7444 0.7406 0.2956 0.071 Uiso 1 1 calc R . .
C5 C 0.8280(14) 0.7647(10) 0.3335(3) 0.182(9) Uani 1 1 d . . .
H5A H 0.8871 0.8008 0.3328 0.218 Uiso 1 1 calc R . .
H5B H 0.7899 0.8394 0.3380 0.218 Uiso 1 1 calc R . .
C6 C 0.8275(7) 0.6905(9) 0.3622(2) 0.081(2) Uani 1 1 d . . .
H6A H 0.8673 0.6174 0.3581 0.097 Uiso 1 1 calc R . .
H6B H 0.7691 0.6520 0.3626 0.097 Uiso 1 1 calc R . .
C7 C 0.8463(10) 0.7285(10) 0.3956(2) 0.123(5) Uani 1 1 d . . .
H7A H 0.9045 0.7680 0.3953 0.148 Uiso 1 1 calc R . .
H7B H 0.8059 0.8006 0.4000 0.148 Uiso 1 1 calc R . .
C8 C 0.8461(8) 0.6498(10) 0.4243(2) 0.098(3) Uani 1 1 d . . .
H8A H 0.8860 0.5772 0.4198 0.117 Uiso 1 1 calc R . .
H8B H 0.7877 0.6111 0.4248 0.117 Uiso 1 1 calc R . .
C9 C 0.8656(10) 0.6878(10) 0.4577(2) 0.116(4) Uani 1 1 d . . .
H9A H 0.9235 0.7282 0.4571 0.140 Uiso 1 1 calc R . .
H9B H 0.8250 0.7592 0.4623 0.140 Uiso 1 1 calc R . .
C10 C 0.8671(9) 0.6091(10) 0.4865(2) 0.107(4) Uani 1 1 d . . .
H10A H 0.9073 0.5372 0.4818 0.129 Uiso 1 1 calc R . .
H10B H 0.8090 0.5693 0.4872 0.129 Uiso 1 1 calc R . .
C11 C 0.8871(10) 0.6469(11) 0.5197(3) 0.117(4) Uani 1 1 d . . .
H11A H 0.9454 0.6860 0.5191 0.141 Uiso 1 1 calc R . .
H11B H 0.8472 0.7192 0.5243 0.141 Uiso 1 1 calc R . .
C12 C 0.8881(10) 0.5690(11) 0.5485(3) 0.116(4) Uani 1 1 d . . .
H12A H 0.9277 0.4965 0.5437 0.139 Uiso 1 1 calc R . .
H12B H 0.8297 0.5302 0.5491 0.139 Uiso 1 1 calc R . .
C13 C 0.9081(10) 0.6040(11) 0.5819(3) 0.120(4) Uani 1 1 d . . .
H13A H 0.9667 0.6423 0.5814 0.144 Uiso 1 1 calc R . .
H13B H 0.8687 0.6768 0.5867 0.144 Uiso 1 1 calc R . .
C14 C 0.9084(11) 0.5253(13) 0.6104(3) 0.138(5) Uani 1 1 d . . .
H14A H 0.9482 0.4529 0.6057 0.166 Uiso 1 1 calc R . .
H14B H 0.8501 0.4865 0.6108 0.166 Uiso 1 1 calc R . .
C15 C 0.9278(12) 0.5599(16) 0.6435(3) 0.165(7) Uani 1 1 d . . .
H15A H 0.9212 0.4835 0.6575 0.247 Uiso 1 1 calc R . .
H15B H 0.8881 0.6281 0.6504 0.247 Uiso 1 1 calc R . .
H15C H 0.9872 0.5917 0.6453 0.247 Uiso 1 1 calc R . .
C16 C 0.7970(5) 0.2400(6) 0.28884(17) 0.0529(15) Uani 1 1 d . . .
H16A H 0.7339 0.2373 0.2848 0.063 Uiso 1 1 calc R . .
H16B H 0.8246 0.1895 0.2714 0.063 Uiso 1 1 calc R . .
C17 C 0.8177(14) 0.1796(11) 0.3207(3) 0.199(10) Uani 1 1 d . . .
H17A H 0.7772 0.1053 0.3216 0.239 Uiso 1 1 calc R . .
H17B H 0.8753 0.1405 0.3176 0.239 Uiso 1 1 calc R . .
C18 C 0.8215(7) 0.2249(9) 0.3522(2) 0.084(3) Uani 1 1 d . . .
H18A H 0.7650 0.2676 0.3554 0.101 Uiso 1 1 calc R . .
H18B H 0.8645 0.2959 0.3520 0.101 Uiso 1 1 calc R . .
C19 C 0.8392(10) 0.1555(10) 0.3823(2) 0.123(5) Uani 1 1 d . . .
H19A H 0.7965 0.0840 0.3822 0.147 Uiso 1 1 calc R . .
H19B H 0.8958 0.1136 0.3790 0.147 Uiso 1 1 calc R . .
C20 C 0.8429(9) 0.1992(10) 0.4154(2) 0.106(4) Uani 1 1 d . . .
H20A H 0.7863 0.2405 0.4191 0.128 Uiso 1 1 calc R . .
H20B H 0.8857 0.2707 0.4158 0.128 Uiso 1 1 calc R . .
C21 C 0.8613(9) 0.1251(10) 0.4447(2) 0.104(4) Uani 1 1 d . . .
H21A H 0.8206 0.0511 0.4435 0.125 Uiso 1 1 calc R . .
H21B H 0.9192 0.0875 0.4413 0.125 Uiso 1 1 calc R . .
C22 C 0.8621(10) 0.1649(10) 0.4782(2) 0.117(5) Uani 1 1 d . . .
H22A H 0.9028 0.2389 0.4794 0.141 Uiso 1 1 calc R . .
H22B H 0.8041 0.2021 0.4817 0.141 Uiso 1 1 calc R . .
C23 C 0.8808(9) 0.0888(10) 0.5067(2) 0.100(3) Uani 1 1 d . . .
H23A H 0.8404 0.0145 0.5053 0.120 Uiso 1 1 calc R . .
H23B H 0.9389 0.0521 0.5032 0.120 Uiso 1 1 calc R . .
C24 C 0.8815(10) 0.1264(10) 0.5404(2) 0.120(5) Uani 1 1 d . . .
H24A H 0.9228 0.1996 0.5419 0.144 Uiso 1 1 calc R . .
H24B H 0.8238 0.1645 0.5438 0.144 Uiso 1 1 calc R . .
C25 C 0.8991(8) 0.0499(10) 0.5689(2) 0.099(3) Uani 1 1 d . . .
H25A H 0.9563 0.0105 0.5652 0.119 Uiso 1 1 calc R . .
H25B H 0.8571 -0.0225 0.5675 0.119 Uiso 1 1 calc R . .
C26 C 0.9010(11) 0.0873(11) 0.6026(3) 0.130(5) Uani 1 1 d . . .
H26A H 0.9444 0.1577 0.6042 0.156 Uiso 1 1 calc R . .
H26B H 0.8445 0.1293 0.6061 0.156 Uiso 1 1 calc R . .
C27 C 0.9163(10) 0.0099(12) 0.6309(2) 0.125(4) Uani 1 1 d . . .
H27A H 0.9127 0.0643 0.6505 0.187 Uiso 1 1 calc R . .
H27B H 0.9739 -0.0290 0.6300 0.187 Uiso 1 1 calc R . .
H27C H 0.8729 -0.0591 0.6318 0.187 Uiso 1 1 calc R . .
