Effect of the Piperazine Unit and Metal-Binding Site Position on the Solubility and Anti-Proliferative Activity of Ruthenium(II)- and Osmium(II)- Arene Complexes of Isomeric Indolo[3,2-c]quinoline-Piperazine Hybrids.
Filak, Lukas K.; Kalinowski, Danuta S.; Bauer, Theresa J.; Richardson, Des R.; Arion, Vladimir B.; Inorganic chemistry 53 (2014) 6934–6943; doi:10.1021/ic500825j

data_4338828
_publ_section_title
;
 Effect of the Piperazine Unit and Metal-Binding Site Position on the
 Solubility and Anti-Proliferative Activity of Ruthenium(II)- and
 Osmium(II)- Arene Complexes of Isomeric Indolo[3,2-c]quinoline-Piperazine
 Hybrids.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6934
_journal_page_last               6943
_journal_paper_doi               10.1021/ic500825j
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety
'C36 H39 Cl N6 Ru, 1.5(C3 H8 O), 2(Cl), 0.5(H2 O)'
_chemical_formula_sum            'C40.5 H52 Cl3 N6 O2 Ru'
_chemical_formula_weight         862.30
_chemical_name_systematic
; 
(hapta^6^-p-Cymene)[6-(4-methylpiperazin-1-ium)-kappaN-(pyridin-2-yl-methylene)-11H-
indolo[3,2-c]quinolin-4-kappaN-amine]chloridoruthenium(II) dichloride isopropanal
water solvate 
;
_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                 113.677(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.2896(5)
_cell_length_b                   19.5424(6)
_cell_length_c                   15.3917(5)
_cell_measurement_reflns_used    9992
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.16
_cell_measurement_theta_min      2.62
_cell_volume                     4211.8(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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            46114
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.604
_exptl_absorpt_correction_T_max  0.9821
_exptl_absorpt_correction_T_min  0.8638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.288
_refine_diff_density_min         -1.279
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         7399
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0480
_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^)+(0.0682P)^2^+13.2024P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1259
_refine_ls_wR_factor_ref         0.1422
_reflns_number_gt                5923
_reflns_number_total             7399
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500825j_si_002.cif
_cod_data_source_block           jusc020b
_cod_depositor_comments
'Adding full bibliography for 4338826--4338828.cif.'
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C40.50 H52 Cl3 N6 O2 Ru'
_cod_database_code               4338828