<i>trans</i>-Bis[1-(2-benzamidoethyl)-3-(2,4,6-trimethylphenyl)imidazol-2-ylidene]dichloridopalladium(II)
Warsink, Stefan; Roodt, Andreas; Acta Crystallographica Section E 68 (2012) m1075–m1076; doi:10.1107/S1600536812031868

data_2236014
_publ_section_title
;
 <i>trans</i>-Bis[1-(2-benzamidoethyl)-3-(2,4,6-trimethylphenyl)imidazol-2-ylidene]dichloridopalladium(II)
;
_journal_coeditor_code           WM2660
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1075
_journal_page_last               m1076
_journal_paper_doi               10.1107/S1600536812031868
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Pd Cl2 (C21 H23 N3 O)2]'
_chemical_formula_moiety         'C42 H46 Cl2 N6 O2 Pd'
_chemical_formula_sum            'C42 H46 Cl2 N6 O2 Pd'
_chemical_formula_weight         844.15
_chemical_name_systematic
;
<i>trans</i>-Bis[1-(2-benzamidoethyl)-3-(2,4,6-trimethylphenyl)imidazol-
2-ylidene]dichloridopalladium(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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.000
_cell_angle_beta                 113.3098(10)
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   12.594(4)
_cell_length_b                   11.736(4)
_cell_length_c                   14.403(4)
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.47
_cell_volume                     1955.1(11)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_computing_molecular_graphics    '<i>Mercury</i> (Macrae <i>et al.</i>, 2008)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker X8 APEXII KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28432
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.656
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_correction_T_min  0.640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.73
_exptl_crystal_size_mid          0.58
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.426
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     248
_refine_ls_number_reflns         4845
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0208
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0252P)^2^+1.2060P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0553
_reflns_number_gt                4441
_reflns_number_total             4845
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            wm2660.cif
_cod_data_source_block           I
_cod_original_cell_volume        1955.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236014
_cod_database_fobs_code          2236014