Bis[(<i>S</i>,<i>S</i>)-1,2-dimethoxy-1,2-bis(1-methyl-1<i>H</i>-benzimidazol-2-yl)ethane]palladium(II) dichloride
Robert T. Stibrany; Harvey J. Schugar; Joseph A. Potenza; Acta Crystallographica Section E 61 (2005) m1991–m1994; doi:10.1107/S1600536805028242

data_2206954
_publ_section_title
;Bis[(<i>S</i>,<i>S</i>)-1,2-dimethoxy-1,2-bis(1-methyl-1<i>H</i>-benzimidazol-2-yl)ethane]palladium(II)
 dichloride
;
_journal_coeditor_code           HB6256
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1991
_journal_page_last               m1994
_journal_paper_doi               10.1107/S1600536805028242
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Pd (C20 H22 N4 O2)2] Cl2'
_chemical_formula_moiety         'C40 H44 N8 O4 Pd 2+ , 2Cl -'
_chemical_formula_sum            'C40 H44 Cl2 N8 O4 Pd'
_chemical_formula_weight         878.15
_chemical_name_systematic
;
Bis[(S,S)-1,2-dimethoxy-1,2-bis(1-methyl-1H-benzimidazol-2-
yl)ethane]palladium(II) dichloride
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.440(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.0985(4)
_cell_length_b                   10.7801(4)
_cell_length_c                   17.0783(6)
_cell_measurement_reflns_used    1022
_cell_measurement_temperature    297.0(10)
_cell_measurement_theta_max      24.78
_cell_measurement_theta_min      3.68
_cell_volume                     2354.89(14)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and ORTEP32 (Farrugia, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      297.0(10)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16641
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.22
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.551
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_correction_T_min  0.779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Blessing 1995)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_meas      1.250(10)
_exptl_crystal_density_method    'flotation in CCl~4~--cyclohexane'
_exptl_crystal_description       'cleaved plate'
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.968
_refine_diff_density_min         -0.467
_refine_ls_abs_structure_details 'Flack (1983), with how many Friedel pairs'
_refine_ls_abs_structure_Flack   -0.04(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         7194
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0509
_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^)+(0.13P)^2^+1.0352P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1539
_refine_ls_wR_factor_ref         0.1565
_reflns_number_gt                6863
_reflns_number_total             7194
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6256.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2206954
_cod_database_fobs_code          2206954