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_4080038
_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 H28 Cl N4 Ru, C H4 O, Cl, 2(H2 O)'
_chemical_formula_sum            'C32 H36 Cl2 N4 O3 Ru'
_chemical_formula_weight         696.62
_chemical_name_systematic
; 
[(hapto^6^-p-Cymene)(11h-indolo[3,2-c]quinolin-2-yl)-
(1-kappaN-pyridin-2-yl-methylidene)-kappaN-amine-chloridoruthenium(II)]chloride  
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 90.084(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.998(3)
_cell_length_b                   21.243(4)
_cell_length_c                   12.307(2)
_cell_measurement_reflns_used    5303
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.53
_cell_volume                     3136.7(11)
_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      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker X8 APEX-II 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  0.1056
_diffrn_reflns_av_sigmaI/netI    0.0885
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25209
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    0.709
_exptl_absorpt_correction_T_max  0.9790
_exptl_absorpt_correction_T_min  0.8711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.662
_refine_diff_density_min         -2.068
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         6148
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1110
_refine_ls_R_factor_gt           0.0756
_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^)+(0.1308P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1947
_refine_ls_wR_factor_ref         0.2118
_reflns_number_gt                4319
_reflns_number_total             6148
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om3012272_si_002.cif
_cod_data_source_block           ribu024
_cod_original_cell_volume        3136.9(11)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4080038