Sterically tuned Ag(I)- and Pd(II)-N-heterocyclic carbene complexes of imidazol-2-ylidenes: synthesis, crystal structures, and in vitro antibacterial and anticancer studies.
Haque, Rosenani A.; Salman, Abbas Washeel; Budagumpi, Srinivasa; Abdullah, Amirul Al-Ashraf; Majid, Amin M S Abdul; Metallomics : integrated biometal science 5 (2013) 760–769; doi:10.1039/c3mt00051f

data_1514858
_publ_section_title
;
 Sterically tuned Ag(I)- and Pd(II)-N-heterocyclic carbene complexes of
 imidazol-2-ylidenes: synthesis, crystal structures, and in vitro
 antibacterial and anticancer studies.
;
_journal_issue                   6
_journal_name_full               'Metallomics : integrated biometal science'
_journal_page_first              760
_journal_page_last               769
_journal_paper_doi               10.1039/c3mt00051f
_journal_volume                  5
_journal_year                    2013
_chemical_formula_sum            'C28 H36 Cl2 N4 Pd'
_chemical_formula_weight         605.91
_chemical_name_systematic
;
Dichlorobis(3-benzyl-1-butylimdazolium)palladium(II)
;
_space_group_IT_number           14
_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                 122.315(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.629(3)
_cell_length_b                   8.662(2)
_cell_length_c                   16.710(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1422.5(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14786
_diffrn_reflns_theta_full        32.49
_diffrn_reflns_theta_max         32.49
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    0.863
_exptl_absorpt_correction_T_max  0.9020
_exptl_absorpt_correction_T_min  0.5935
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.046
_refine_diff_density_min         -0.907
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         5067
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0481
_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^)+(0.1008P)^2^+1.2360P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1542
_refine_ls_wR_factor_ref         0.1681
_reflns_number_gt                4117
_reflns_number_total             5067
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3mt00051f.txt
_cod_data_source_block           mo_papd_0m
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1514858