#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/18/8101818.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_8101818
loop_
_publ_author_name
'M. Somer'
'D. Haciu'
'N. M. Agh-Atabay'
'H. Borrmann'
_publ_section_title
;
Crystal structure of bis[μ₂-(3-benzimidazol-2-yl)-2-ethanethiolato-
N,S,S)-chloro-palladium(II)], [(C₆H₄N₂HCCH₂CH₂S)PdCl]₂ 
· C₂H₅OH
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              441
_journal_page_last               442
_journal_volume                  220
_journal_year                    2005
_chemical_formula_sum            'C20 H24 Cl2 N4 O Pd2 S2'
_chemical_formula_weight         684.25
_chemical_name_systematic
;
bis[μ2-(3-benzimidazol-2-yl)-2-ethanethiolato-N,S,S)-chloro-palladium(II)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.330(6)
_cell_angle_beta                 98.546(6)
_cell_angle_gamma                99.258(7)
_cell_formula_units_Z            2
_cell_length_a                   8.7958(13)
_cell_length_b                   9.8436(13)
_cell_length_c                   14.718(2)
_cell_measurement_reflns_used    7472
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.11
_cell_volume                     1237.3(3)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details
;
scan:
Number of images: 450
           Slice: 0.0000 - 270.0000
     Image width: 0.6000
        Exp time: 40.0000
   Rotation axis: Phi
           Omega: 0.0000
             Chi: 0.0000
             Phi: 0.0000
             XTD: 40.2201
          2theta: -10.0000
scan:
Number of images: 100
           Slice: -25.0000 - 35.0000
     Image width: 0.6000
        Exp time: 40.0000
   Rotation axis: Omega
           Omega: 0.0000
             Chi: -90.0000
             Phi: 10.0000
             XTD: 40.2213
          2theta: -10.0000
;
_diffrn_measurement_device_type  'Rigaku AFC-7 & Mercury CCD (2x2 bin mode)'
_diffrn_measurement_method       omega/phi
_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  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0630
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9170
_diffrn_reflns_theta_full        23.99
_diffrn_reflns_theta_max         23.99
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    1.858
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.7495
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3726
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0683
_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)+(0.0502P)²+6.0198P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1418
_reflns_number_gt                3038
_reflns_number_total             3726
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1584.cff
_cod_data_source_block           mso_pd01
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_database_code               8101818
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_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.67360(9) 0.79780(8) 0.32781(5) 0.0454(2) Uani 1 2 i d . . .
Pd2 Pd 0.73259(9) 0.53078(8) 0.23896(5) 0.0440(2) Uani 1 2 i d . . .
Cl1 Cl 0.7381(4) 1.0046(3) 0.2623(2) 0.0731(9) Uani 1 2 i d . . .
Cl2 Cl 0.9375(4) 0.4234(3) 0.30073(18) 0.0719(9) Uani 1 2 i d . . .
S1 S 0.6436(3) 0.5798(3) 0.37525(17) 0.0497(6) Uani 1 2 i d . . .
S2 S 0.5502(3) 0.6644(3) 0.19496(17) 0.0516(6) Uani 1 2 i d . . .
C1 C 0.7917(14) 0.5802(11) 0.4767(6) 0.057(3) Uani 1 2 i d . . .
H11 H 0.7418 0.5797 0.5312 0.068 Uiso 1 2 i calc R . .
H12 H 0.8347 0.4958 0.4712 0.068 Uiso 1 2 i calc R . .
C2 C 0.9241(12) 0.7023(12) 0.4903(8) 0.060(3) Uani 1 2 i d . . .
H21 H 1.0044 0.6877 0.5395 0.073 Uiso 1 2 i calc R . .
H22 H 0.9695 0.7070 0.4342 0.073 Uiso 1 2 i calc R . .
C3 C 0.8745(12) 0.8371(11) 0.5135(7) 0.052(3) Uani 1 2 i d . . .
N1 N 0.7714(10) 0.8895(8) 0.4578(5) 0.049(2) Uani 1 2 i d . . .
N2 N 0.9179(12) 0.9136(11) 0.5940(6) 0.061(3) Uani 1 2 i d D . .
H2N H 0.984(9) 0.913(10) 0.631(5) 0.03(3) Uiso 1 2 i d D . .
C4 C 0.7498(13) 1.0111(11) 0.5050(8) 0.056(3) Uani 1 2 i d . . .
C5 C 0.6570(13) 1.1041(12) 0.4808(9) 0.065(3) Uani 1 2 i d . . .
H51 H 0.5948 1.0941 0.4230 0.078 Uiso 1 2 i calc R . .
C6 C 0.6581(15) 1.2142(13) 0.5448(11) 0.078(4) Uani 1 2 i d . . .
H61 H 0.5985 1.2813 0.5289 0.093 Uiso 1 2 i calc R . .
C7 C 0.7454(17) 1.2270(15) 0.6318(11) 0.082(4) Uani 1 2 i d . . .
H71 H 0.7374 1.2990 0.6746 0.098 Uiso 1 2 i calc R . .
C8 C 0.8411(17) 1.1393(13) 0.6564(8) 0.074(4) Uani 1 2 i d . . .
H81 H 0.9055 1.1534 0.7136 0.089 Uiso 1 2 i calc R . .
C9 C 0.8419(14) 1.0243(13) 0.5931(8) 0.066(3) Uani 1 2 i d . . .
C10 C 0.5953(12) 0.7441(12) 0.0926(7) 0.056(3) Uani 1 2 i d . . .
H101 H 0.5211 0.6977 0.0397 0.067 Uiso 1 2 i calc R . .
H102 H 0.5810 0.8399 0.0994 0.067 Uiso 1 2 i calc R . .
C11 C 0.7620(12) 0.7404(11) 0.0725(7) 0.056(3) Uani 1 2 i d . . .
H111 H 0.7802 0.7934 0.0210 0.067 Uiso 1 2 i calc R . .
H112 H 0.8375 0.7826 0.1261 0.067 Uiso 1 2 i calc R . .
C12 C 0.7836(11) 0.5961(10) 0.0502(6) 0.046(2) Uani 1 2 i d . . .
N3 N 0.7754(9) 0.4994(8) 0.1073(5) 0.0442(18) Uani 1 2 i d . . .
N4 N 0.8051(11) 0.5459(11) -0.0337(6) 0.056(2) Uani 1 2 i d D . .
H4N H 0.805(11) 0.578(9) -0.077(5) 0.03(3) Uiso 1 2 i d D . .
C13 C 0.7947(11) 0.3770(11) 0.0574(7) 0.050(2) Uani 1 2 i d . . .
C14 C 0.7920(13) 0.2458(11) 0.0812(7) 0.059(3) Uani 1 2 i d . . .
H141 H 0.7794 0.2248 0.1404 0.070 Uiso 1 2 i calc R . .
C15 C 0.8079(15) 0.1470(12) 0.0164(9) 0.071(3) Uani 1 2 i d . . .
H151 H 0.8067 0.0568 0.0314 0.085 Uiso 1 2 i calc R . .
C16 C 0.8262(16) 0.1777(14) -0.0728(9) 0.078(4) Uani 1 2 i d . . .
H161 H 0.8349 0.1066 -0.1161 0.094 Uiso 1 2 i calc R . .
C17 C 0.8318(12) 0.3062(14) -0.0982(7) 0.061(3) Uani 1 2 i d . . .
H171 H 0.8485 0.3269 -0.1569 0.073 Uiso 1 2 i calc R . .
C18 C 0.8111(12) 0.4071(12) -0.0316(6) 0.052(3) Uani 1 2 i d . . .
O1 O 0.8276(12) 0.6992(16) -0.1831(7) 0.119(4) Uani 1 2 i d . . .
H1O H 0.9018 0.6980 -0.2108 0.178 Uiso 1 2 i calc R . .
C19 C 0.700(2) 0.717(2) -0.2430(12) 0.126(6) Uani 1 2 i d . . .
H191 H 0.6488 0.6271 -0.2739 0.151 Uiso 1 2 i calc R . .
H192 H 0.7353 0.7729 -0.2898 0.151 Uiso 1 2 i calc R . .
C20 C 0.589(2) 0.779(2) -0.2032(17) 0.154(9) Uani 1 2 i d . . .
H201 H 0.5509 0.7232 -0.1580 0.231 Uiso 1 2 i calc R . .
H202 H 0.5043 0.7871 -0.2503 0.231 Uiso 1 2 i calc R . .
H203 H 0.6375 0.8694 -0.1740 0.231 Uiso 1 2 i calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pd1 S2 170.5(2) . . ?
N1 Pd1 S1 93.0(2) . . ?
S2 Pd1 S1 77.96(10) . . ?
N1 Pd1 Cl1 91.8(2) . . ?
S2 Pd1 Cl1 97.65(10) . . ?
S1 Pd1 Cl1 168.86(11) . . ?
N1 Pd1 Pd2 126.3(2) . . ?
S2 Pd1 Pd2 48.93(6) . . ?
S1 Pd1 Pd2 49.41(6) . . ?
Cl1 Pd1 Pd2 120.17(9) . . ?
N3 Pd2 S2 92.0(2) . . ?
N3 Pd2 S1 169.5(2) . . ?
S2 Pd2 S1 77.84(9) . . ?
N3 Pd2 Cl2 93.2(2) . . ?
S2 Pd2 Cl2 171.07(11) . . ?
S1 Pd2 Cl2 97.21(10) . . ?
N3 Pd2 Pd1 125.3(2) . . ?
S2 Pd2 Pd1 49.09(7) . . ?
S1 Pd2 Pd1 49.08(7) . . ?
Cl2 Pd2 Pd1 122.14(8) . . ?
C1 S1 Pd1 108.1(4) . . ?
C1 S1 Pd2 112.4(4) . . ?
Pd1 S1 Pd2 81.51(9) . . ?
C10 S2 Pd2 109.1(4) . . ?
C10 S2 Pd1 111.8(4) . . ?
Pd2 S2 Pd1 81.98(8) . . ?
C2 C1 S1 114.2(7) . . ?
C2 C1 H11 108.7 . . ?
S1 C1 H11 108.7 . . ?
C2 C1 H12 108.7 . . ?
S1 C1 H12 108.7 . . ?
H11 C1 H12 107.6 . . ?
C3 C2 C1 113.3(9) . . ?
C3 C2 H21 108.9 . . ?
C1 C2 H21 108.9 . . ?
C3 C2 H22 108.9 . . ?
C1 C2 H22 108.9 . . ?
H21 C2 H22 107.7 . . ?
N2 C3 N1 111.5(10) . . ?
N2 C3 C2 124.8(9) . . ?
N1 C3 C2 123.5(9) . . ?
C3 N1 C4 106.6(9) . . ?
C3 N1 Pd1 123.0(7) . . ?
C4 N1 Pd1 130.4(7) . . ?
C3 N2 C9 108.9(9) . . ?
C3 N2 H2N 131(8) . . ?
C9 N2 H2N 119(8) . . ?
C5 C4 N1 131.3(11) . . ?
C5 C4 C9 121.4(11) . . ?
N1 C4 C9 107.2(10) . . ?
C4 C5 C6 117.7(13) . . ?
C4 C5 H51 121.2 . . ?
C6 C5 H51 121.2 . . ?
C7 C6 C5 121.5(13) . . ?
C7 C6 H61 119.2 . . ?
C5 C6 H61 119.2 . . ?
C8 C7 C6 121.9(12) . . ?
C8 C7 H71 119.1 . . ?
C6 C7 H71 119.1 . . ?
C7 C8 C9 118.1(13) . . ?
C7 C8 H81 120.9 . . ?
C9 C8 H81 120.9 . . ?
N2 C9 C4 105.7(10) . . ?
N2 C9 C8 135.0(12) . . ?
C4 C9 C8 119.2(12) . . ?
C11 C10 S2 114.8(7) . . ?
C11 C10 H101 108.6 . . ?
S2 C10 H101 108.6 . . ?
C11 C10 H102 108.6 . . ?
S2 C10 H102 108.6 . . ?
H101 C10 H102 107.6 . . ?
C12 C11 C10 110.8(9) . . ?
C12 C11 H111 109.5 . . ?
C10 C11 H111 109.5 . . ?
C12 C11 H112 109.5 . . ?
C10 C11 H112 109.5 . . ?
H111 C11 H112 108.1 . . ?
N3 C12 N4 111.6(9) . . ?
N3 C12 C11 124.8(9) . . ?
N4 C12 C11 123.5(9) . . ?
C12 N3 C13 106.4(8) . . ?
C12 N3 Pd2 123.8(6) . . ?
C13 N3 Pd2 129.7(6) . . ?
C12 N4 C18 108.1(9) . . ?
C12 N4 H4N 131(8) . . ?
C18 N4 H4N 121(8) . . ?
C14 C13 C18 120.6(10) . . ?
C14 C13 N3 131.6(10) . . ?
C18 C13 N3 107.7(9) . . ?
C15 C14 C13 118.2(11) . . ?
C15 C14 H141 120.9 . . ?
C13 C14 H141 120.9 . . ?
C14 C15 C16 121.2(12) . . ?
C14 C15 H151 119.4 . . ?
C16 C15 H151 119.4 . . ?
C17 C16 C15 122.1(11) . . ?
C17 C16 H161 118.9 . . ?
C15 C16 H161 118.9 . . ?
C16 C17 C18 116.3(11) . . ?
C16 C17 H171 121.8 . . ?
C18 C17 H171 121.8 . . ?
N4 C18 C13 106.2(9) . . ?
N4 C18 C17 132.3(10) . . ?
C13 C18 C17 121.5(11) . . ?
C19 O1 H1O 109.5 . . ?
O1 C19 C20 115.4(17) . . ?
O1 C19 H191 108.4 . . ?
C20 C19 H191 108.4 . . ?
O1 C19 H192 108.4 . . ?
C20 C19 H192 108.4 . . ?
H191 C19 H192 107.5 . . ?
C19 C20 H201 109.5 . . ?
C19 C20 H202 109.5 . . ?
H201 C20 H202 109.5 . . ?
C19 C20 H203 109.5 . . ?
H201 C20 H203 109.5 . . ?
H202 C20 H203 109.5 . . ?
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 N1 2.053(8) . ?
Pd1 S2 2.291(3) . ?
Pd1 S1 2.293(3) . ?
Pd1 Cl1 2.342(3) . ?
Pd1 Pd2 3.0015(11) . ?
Pd2 N3 2.038(7) . ?
Pd2 S2 2.285(3) . ?
Pd2 S1 2.305(3) . ?
Pd2 Cl2 2.337(3) . ?
S1 C1 1.829(10) . ?
S2 C10 1.816(10) . ?
C1 C2 1.511(16) . ?
C1 H11 0.9700 . ?
C1 H12 0.9700 . ?
C2 C3 1.493(16) . ?
C2 H21 0.9700 . ?
C2 H22 0.9700 . ?
C3 N2 1.324(13) . ?
C3 N1 1.325(12) . ?
N1 C4 1.393(12) . ?
N2 C9 1.367(16) . ?
N2 H2N 0.74(6) . ?
C4 C5 1.354(16) . ?
C4 C9 1.407(16) . ?
C5 C6 1.379(17) . ?
C5 H51 0.9300 . ?
C6 C7 1.377(19) . ?
C6 H61 0.9300 . ?
C7 C8 1.332(19) . ?
C7 H71 0.9300 . ?
C8 C9 1.412(16) . ?
C8 H81 0.9300 . ?
C10 C11 1.544(15) . ?
C10 H101 0.9700 . ?
C10 H102 0.9700 . ?
C11 C12 1.482(14) . ?
C11 H111 0.9700 . ?
C11 H112 0.9700 . ?
C12 N3 1.318(12) . ?
C12 N4 1.346(13) . ?
N3 C13 1.410(13) . ?
N4 C18 1.379(14) . ?
N4 H4N 0.74(6) . ?
C13 C14 1.361(15) . ?
C13 C18 1.388(14) . ?
C14 C15 1.348(15) . ?
C14 H141 0.9300 . ?
C15 C16 1.396(18) . ?
C15 H151 0.9300 . ?
C16 C17 1.341(18) . ?
C16 H161 0.9300 . ?
C17 C18 1.394(15) . ?
C17 H171 0.9300 . ?
O1 C19 1.364(18) . ?
O1 H1O 0.8200 . ?
C19 C20 1.40(2) . ?
C19 H191 0.9700 . ?
C19 H192 0.9700 . ?
C20 H201 0.9600 . ?
C20 H202 0.9600 . ?
C20 H203 0.9600 . ?
