Organometallic 3-(1H-Benzimidazol-2-yl)-1H-pyrazolo[3,4-b]pyridines as Potential Anticancer Agents
Iryna N. Stepanenko; Maria S. Novak; Gerhard Mühlgassner; Alexander Roller; Michaela Hejl; Vladimir B. Arion; Michael A. Jakupec; Bernhard K. Keppler; Inorganic Chemistry 50 (2011) 11715–11728; doi:10.1021/ic201704u

data_4326911
_publ_section_title
;
 Organometallic 3-(1H-Benzimidazol-2-yl)-1H-pyrazolo[3,4-b]pyridines as
 Potential Anticancer Agents
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11715
_journal_page_last               11728
_journal_paper_doi               10.1021/ic201704u
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety
'C25 H26 Br Cl N5 O Ru, C25 H25 Br Cl N5 O Ru, C H4 O, Cl'
_chemical_formula_sum            'C51 H55 Br2 Cl3 N10 O3 Ru2'
_chemical_formula_weight         1324.36
_chemical_name_systematic
; 
(hapto^6^p-cymene){5-bromo-3-(7-methoxymethyl-1H-benzimidazol-kappaN-2-yl)-
1H-pyrazolo-kappaN-[3,4-b]pyridine}chloridoruthenium(II) chloride- 
(hapto^6^p-cymene){5-bromo-3-(7-methoxymethyl-1H-benzimidazol-kappaN-2-yl)-
-pyrazolo-kappaN-[3,4-b]pyridin-1-ide}chloridoruthenium(II) methanol solvate   
;
_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                104.380(5)
_cell_angle_beta                 93.139(5)
_cell_angle_gamma                98.859(4)
_cell_formula_units_Z            2
_cell_length_a                   9.9942(9)
_cell_length_b                   15.4370(13)
_cell_length_c                   17.8076(17)
_cell_measurement_reflns_used    7686
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.62
_cell_measurement_theta_min      2.28
_cell_volume                     2617.1(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.1234
_diffrn_reflns_av_sigmaI/netI    0.0878
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            78381
_diffrn_reflns_theta_full        25.33
_diffrn_reflns_theta_max         25.33
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    2.310
_exptl_absorpt_correction_T_max  0.6551
_exptl_absorpt_correction_T_min  0.6551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_description       plate
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.097
_refine_diff_density_min         -0.831
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         9462
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0512
_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^)+(0.0669P)^2^+1.5073P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1411
_reflns_number_gt                6187
_reflns_number_total             9462
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201704u_si_002_6.cif
_cod_data_source_block           irst825
_cod_database_code               4326911