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_7024747
_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         'C31 H6 F20 N2 O Pt2, 2(C16 H36 N), C H Cl3'
_chemical_formula_sum            'C64 H79 Cl3 F20 N4 O Pt2'
_chemical_formula_weight         1796.84
_chemical_name_common
;
Bis(tetra-n-butylammonium)-(cis(mu-7-azaindolato-
kappaN1:N7)(mu-hydroxo)-
tetrakis(pentafluorophenyl)diplatinate(ii)).chloroform
;
_chemical_name_systematic
;
Bis(tetra-n-butylammonium)-[cis(\m-7-azaindolato-\kN1:N7)(\m-hydroxo)-
tetrakis(pentafluorophenyl)diplatinate(II)].chloroform
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.5300(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3030(5)
_cell_length_b                   37.3427(17)
_cell_length_c                   16.9524(8)
_cell_measurement_temperature    100(2)
_cell_volume                     6823.0(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker 1997)'
_computing_data_reduction        'SAINT (Bruker 1997)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            38715
_diffrn_reflns_theta_full        27.35
_diffrn_reflns_theta_max         27.35
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    4.312
_exptl_absorpt_correction_T_max  0.7242
_exptl_absorpt_correction_T_min  0.4645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3544
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.234
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.008(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.894
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     895
_refine_ls_number_reflns         14964
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.894
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0226
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0470
_refine_ls_wR_factor_ref         0.0474
_reflns_number_gt                14488
_reflns_number_total             14964
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b920854b.txt
_cod_data_source_block           complex6.CHCl3
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7024747