Dichlorido[bis(2-hexylsulfanyl)-1<i>H</i>-benzimidazole-κ<i>N</i>^3^]palladium(II)
Zhang-Jie Huang; Lin Du; Ming-Jin Xie; Jing Chen; Acta Crystallographica Section E 63 (2007) m2474–m2474; doi:10.1107/S1600536807042584

data_2215623
_publ_section_title
Dichlorido[bis(2-hexylsulfanyl)-1<i>H</i>-benzimidazole-\k<i>N</i>^3^]palladium(II)
_journal_coeditor_code           OM2153
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2474
_journal_page_last               m2474
_journal_paper_doi               10.1107/S1600536807042584
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Pd Cl2 (C13 H18 N2 S)2]'
_chemical_formula_sum            'C26 H36 Cl2 N4 Pd S2'
_chemical_formula_weight         646.01
_chemical_name_systematic
;
Dichlorido[bis(2-hexylsulfanyl)-1<i>H</i>-benzimidazole-
\k<i>N</i>^3^]palladium(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.0730(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.3559(11)
_cell_length_b                   7.7688(6)
_cell_length_c                   14.5566(11)
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      1.54
_cell_volume                     1493.6(2)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97) (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Bruker APEXII 1K CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12251
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.961
_exptl_absorpt_correction_T_max  0.9016
_exptl_absorpt_correction_T_min  0.8310
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.332
_refine_diff_density_min         -0.528
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         3515
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0906P)^2^+0.5462P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1390
_reflns_number_gt                2649
_reflns_number_total             3515
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2153.cif
_cod_data_source_block           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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2215623
_cod_database_fobs_code          2215623