Derivatization of Preformed Platinum N-Heterocyclic Carbene Complexes with Amino Acid and Peptide Ligands and Cytotoxic Activities toward Human Cancer Cells
Chardon, Edith; Dahm, Georges; Guichard, Gilles; Bellemin-Laponnaz, Stéphane; Organometallics 31 (2012) 7618–; doi:10.1021/om300806g

data_4079546
_publ_section_title
;
 Derivatization of Preformed Platinum N-Heterocyclic Carbene Complexes
 with Amino Acid and Peptide Ligands and Cytotoxic Activities toward Human
 Cancer Cells
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              7618
_journal_paper_doi               10.1021/om300806g
_journal_volume                  31
_journal_year                    2012
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C28 H36 I2 N5 O4 Pt'
_chemical_formula_weight         955.51
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.52(3)
_cell_angle_beta                 82.00(3)
_cell_angle_gamma                87.25(3)
_cell_formula_units_Z            4
_cell_length_a                   9.5879(19)
_cell_length_b                   18.125(4)
_cell_length_c                   21.110(4)
_cell_measurement_reflns_used    1892
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      65.08
_cell_measurement_theta_min      6.57
_cell_volume                     3424.9(14)
_computing_cell_refinement       d*TREK
_computing_data_collection       'CrystalClear 1.36, Rigaku'
_computing_data_reduction        d*TREK
_computing_molecular_graphics    wingx
_computing_publication_material  wingx
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXD (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'four circles'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'Osmic mirrors'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0797
_diffrn_reflns_av_sigmaI/netI    0.1651
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            43434
_diffrn_reflns_theta_full        65.08
_diffrn_reflns_theta_max         65.08
_diffrn_reflns_theta_min         6.57
_exptl_absorpt_coefficient_mu    22.123
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.406
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'T Higashi, 2001'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.853
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1820
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.467
_refine_diff_density_min         -1.267
_refine_diff_density_rms         0.188
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.041(7)
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.901
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1081
_refine_ls_number_reflns         18052
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      0.902
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0574P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1404
_reflns_number_gt                11443
_reflns_number_total             18052
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300806g_si_001.cif
_cod_data_source_block           structure_11
_cod_original_cell_volume        3424.9(12)
_cod_original_sg_symbol_H-M      P1
_cod_database_code               4079546