New Palladium(II) and Platinum(II) Complexes with the Model Nucleobase 1-Methylcytosine: Antitumor Activity and Interactions with DNA
José Ruiz; Natalia Cutillas; Consuelo Vicente; María Dolores Villa; Gregorio López; Julia Lorenzo; Francesc X. Avilés; Virtudes Moreno; Delia Bautista; Inorganic Chemistry 44 (2005) 7365–7376; doi:10.1021/ic0502372

data_4309720
_publ_section_title
;
New Palladium(II) and Platinum(II) Complexes with the Model Nucleobase
1-Methylcytosine: Antitumor Activity and Interactions with DNA
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7365
_journal_page_last               7376
_journal_paper_doi               10.1021/ic0502372
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C25 H20 F10 N6 O3 Pd'
_chemical_formula_weight         748.87
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.245(2)
_cell_angle_beta                 96.146(2)
_cell_angle_gamma                104.737(2)
_cell_formula_units_Z            4
_cell_length_a                   9.7297(11)
_cell_length_b                   16.7595(19)
_cell_length_c                   18.023(2)
_cell_measurement_reflns_used    9451
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.13
_cell_measurement_theta_min      2.21
_cell_volume                     2797.5(5)
_computing_cell_refinement       'BRUKER SAINT'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       \scan
_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  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32634
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.14
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_T_max  0.8932
_exptl_absorpt_correction_T_min  0.8427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment
'NH free, rigid methyls except acetone methyls, others riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     832
_refine_ls_number_reflns         12514
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0280P)^2^+3.7853P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0758
_reflns_number_gt                11874
_reflns_number_total             12514
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0502372si20050728_061055_3.cif
_cod_data_source_block           8
_cod_database_code               4309720