Metal‒Arene Complexes with Indolo[3,2-c]-quinolines: Effects of Ruthenium vs Osmium and Modifications of the Lactam Unit on Intermolecular Interactions, Anticancer Activity, Cell Cycle, and Cellular Accumulation
Filak, Lukas K.; Göschl, Simone; Heffeter, Petra; Ghannadzadeh Samper, Katia; Egger, Alexander E.; Jakupec, Michael A.; Keppler, Bernhard K.; Berger, Walter; Arion, Vladimir B.; Organometallics 32 (2013) 903–; doi:10.1021/om3012272

data_4080036
_publ_section_title
;
 Metal--Arene Complexes with Indolo[3,2-c]-quinolines: Effects of
 Ruthenium vs Osmium and Modifications of the Lactam Unit on
 Intermolecular Interactions, Anticancer Activity, Cell Cycle, and
 Cellular Accumulation
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              903
_journal_paper_doi               10.1021/om3012272
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C31 H27 Cl2 N4 Ru, Cl, 4(H2 O)'
_chemical_formula_sum            'C31 H35 Cl3 N4 O4 Ru'
_chemical_formula_weight         735.05
_chemical_name_systematic
; 
[(hapto^6^-p-Cymene)(6-chloro-11h-indolo[3,2-c]quinolin-2-yl)-
(1-kappaN-pyridin-2-yl-methylidene)-kappaN-amine-chloridoruthenium(II)]chloride 
;
_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                107.902(5)
_cell_angle_beta                 104.282(5)
_cell_angle_gamma                94.798(5)
_cell_formula_units_Z            2
_cell_length_a                   9.8541(7)
_cell_length_b                   12.9200(10)
_cell_length_c                   13.3236(10)
_cell_measurement_reflns_used    6471
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.71
_cell_measurement_theta_min      2.75
_cell_volume                     1540.7(2)
_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 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.1477
_diffrn_reflns_av_sigmaI/netI    0.1353
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            63288
_diffrn_reflns_theta_full        30.04
_diffrn_reflns_theta_max         30.04
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    0.813
_exptl_absorpt_correction_T_max  0.9231
_exptl_absorpt_correction_T_min  0.8226
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.721
_refine_diff_density_min         -1.003
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         8825
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1361
_refine_ls_R_factor_gt           0.0566
_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^)+(0.0507P)^2^+0.0863P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1283
_reflns_number_gt                4997
_reflns_number_total             8825
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om3012272_si_002.cif
_cod_data_source_block           KAGH025
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4080036