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_1514856
_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            'C20 H32 Cl2 N4 Pd'
_chemical_formula_weight         505.80
_chemical_name_systematic
;
Dichlorobis(3-allyl-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                 94.258(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5573(8)
_cell_length_b                   14.3118(15)
_cell_length_c                   22.254(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2400.3(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0566
_diffrn_reflns_av_sigmaI/netI    0.0613
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            35851
_diffrn_reflns_theta_full        34.62
_diffrn_reflns_theta_max         34.62
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    1.007
_exptl_absorpt_correction_T_max  0.8419
_exptl_absorpt_correction_T_min  0.7623
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.117
_refine_diff_density_min         -1.256
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         10084
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0606
_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^)+(0.0884P)^2^+2.5994P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1744
_refine_ls_wR_factor_ref         0.1999
_reflns_number_gt                6059
_reflns_number_total             10084
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3mt00051f.txt
_cod_data_source_block           mo_albupd_0m
_cod_original_cell_volume        2400.4(4)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1514856