New Palladium(II) and Platinum(II) Complexes with 9-Aminoacridine: Structures, Luminiscence, Theoretical Calculations, and Antitumor Activity
José Ruiz; Julia Lorenzo; Consuelo Vicente; Gregorio López; Miguel Monge; Francesc X. Avilés; Delia Bautista; Virtudes Moreno; Antonio Laguna; Inorganic Chemistry 47 (2008) 6990–7001; doi:10.1021/ic800589m

data_4305614
_publ_contact_author
;
Jose Ruiz
Departamento de Quimica Inorganica
Facultad de Quimica
Universidad de Murcia
Campus de Espinardo
E-30100 Murcia Spain
;
_publ_contact_author_email       'jruiz@um.es '
_publ_section_title
;
New Palladium(II) and Platinum(II) Complexes with 9-Aminoacridine:
Structures, Luminiscence, Theoretical Calculations, and Antitumor Activity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6990
_journal_page_last               7001
_journal_paper_doi               10.1021/ic800589m
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C47 H39 Cl F5 N2 O P Pd'
_chemical_formula_weight         915.62
_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                79.679(2)
_cell_angle_beta                 80.245(2)
_cell_angle_gamma                83.291(2)
_cell_formula_units_Z            2
_cell_length_a                   11.6276(6)
_cell_length_b                   12.4619(6)
_cell_length_c                   14.5469(8)
_cell_measurement_reflns_used    7047
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.08
_cell_measurement_theta_min      2.37
_cell_volume                     2035.64(18)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       \w-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  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22610
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_T_max  0.9518
_exptl_absorpt_correction_T_min  0.8855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment
'NH2 free with sadi, methyls rigid, others riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     521
_refine_ls_number_reflns         8270
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0327
_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^)+(0.0347P)^2^+3.0854P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0815
_reflns_number_gt                7785
_reflns_number_total             8270
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800589m-file002_1.cif
_cod_data_source_block           4
_cod_database_code               4305614