Crystal structure of bis[μ~2~-(3-benzimidazol-2-yl)-2-ethanethiolato- N,S,S)-chloro-palladium(II)], [(C~6~H~4~N~2~HCCH~2~CH~2~S)PdCl]~2~ · C~2~H~5~OH
M. Somer; D. Haciu; N. M. Agh-Atabay; H. Borrmann; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 441–442; doi:

data_8101818
_publ_section_title
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Crystal structure of bis[\m~2~-(3-benzimidazol-2-yl)-2-ethanethiolato-
N,S,S)-chloro-palladium(II)], [(C~6~H~4~N~2~HCCH~2~CH~2~S)PdCl]~2~ 
&#x00B7; C~2~H~5~OH
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur 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[\m2-(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/[\s^2^(Fo^2^)+(0.0502P)^2^+6.0198P] where P=(Fo^2^+2Fc^2^)/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
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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