Cyclopalladated Benzophenone Imines: Synthesis, Antitumor Activity, Cell Accumulation, DNA Interaction, and Cathepsin B Inhibition
Albert, Joan; Granell, Jaume; Qadir, Romana; Quirante, Josefina; Calvis, Carme; Messeguer, Ramon; Badía, Josefa; Baldomà, Laura; Font-Bardia, Mercè; Calvet, Teresa; Organometallics 33 (2014) 7284–; doi:10.1021/om501060f

data_4085001
_publ_section_title
;
 Cyclopalladated Benzophenone Imines: Synthesis, Antitumor Activity, Cell
 Accumulation, DNA Interaction, and Cathepsin B Inhibition
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              7284
_journal_paper_doi               10.1021/om501060f
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C38 H31 Cl N P Pd, C H4 O'
_chemical_formula_sum            'C39 H35 Cl N O P Pd'
_chemical_formula_weight         706.50
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.023(4)
_cell_angle_beta                 77.874(4)
_cell_angle_gamma                61.344(4)
_cell_formula_units_Z            2
_cell_length_a                   9.7531(11)
_cell_length_b                   9.9649(11)
_cell_length_c                   19.140(2)
_cell_measurement_reflns_used    9852
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.07
_cell_measurement_theta_min      2.43
_cell_volume                     1595.7(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'D8 venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0833
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            103860
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.126
_diffrn_reflns_theta_min         2.177
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    0.748
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6318
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_description       prism
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.448
_exptl_crystal_size_mid          0.266
_exptl_crystal_size_min          0.084
_refine_diff_density_max         1.872
_refine_diff_density_min         -1.064
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         12125
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0343P)^2^+2.2443P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0885
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9986
_reflns_number_total             12125
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om501060f_si_002.cif
_cod_data_source_block           mo_IAMRB144_0m
_cod_depositor_comments
'Adding full bibliography for 4084996--4085001.cif.'
_cod_database_code               4085001