New 7-azaindole palladium and platinum complexes: crystal structures and theoretical calculations. In vitro anticancer activity of the platinum compounds.
Ruiz, José; Rodríguez, Venancio; de Haro, Concepción; Espinosa, Arturo; Pérez, José; Janiak, Christoph; Dalton transactions (Cambridge, England : 2003) 39 (2010) 3290–3301; doi:10.1039/b920854b

data_7024748
_publ_section_title
;
 New 7-azaindole palladium and platinum complexes: crystal structures and
 theoretical calculations. In vitro anticancer activity of the platinum
 compounds.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3290
_journal_page_last               3301
_journal_paper_doi               10.1039/b920854b
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         '4(C18 H23 N3 O Pt S), C7 H8, 2(O)'
_chemical_formula_sum            'C79 H100 N12 O6 Pt4 S4'
_chemical_formula_weight         2222.31
_chemical_name_systematic
;
(7-azaindolato-\kN1)(N,N-dimethylbenzylamine-\kN,\kC)
(dimethylsulfoxid-\kS)palladium(II).0.5hydrate.0.25toluene
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.523(2)
_cell_angle_beta                 87.574(2)
_cell_angle_gamma                82.352(2)
_cell_formula_units_Z            1
_cell_length_a                   8.6147(15)
_cell_length_b                   10.4165(18)
_cell_length_c                   21.917(4)
_cell_measurement_reflns_used    9140
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      2.25
_cell_volume                     1939.5(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker 1997)'
_computing_data_reduction        'SAINT (Bruker 1997)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Smart CCD area diffractometer'
_diffrn_measurement_method       '\w scans'
_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  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            19493
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    7.359
_exptl_absorpt_correction_T_max  0.7098
_exptl_absorpt_correction_T_min  0.3207
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1082
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         4.843
_refine_diff_density_min         -2.996
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.230
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         6840
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.230
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0087P)^2^+28.5493P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.0971
_reflns_number_gt                6373
_reflns_number_total             6840
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b920854b.txt
_cod_data_source_block           complex9
_cod_database_code               7024748