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_4326912
_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 Os, C25 H25 Br Cl N5 O Os, 0.75(C H4 O), O'
_chemical_formula_sum            'C50.75 H54.5 Br2 Cl3 N10 O3 Os2'
_chemical_formula_weight         1499.11
_chemical_name_systematic
; 
(hapto^6^p-cymene){5-bromo-3-(7-methoxymethyl-1H-benzimidazol-kappaN-2-yl)-
1H-pyrazolo-kappaN-[3,4-b]pyridine}chloridoosmium(II) chloride- 
(hapto^6^p-cymene){5-bromo-3-(7-methoxymethyl-1H-benzimidazol-kappaN-2-yl)-
-pyrazolo-kappaN-[3,4-b]pyridin-1-ide}chloridoosmium(II) methanol water
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                104.233(2)
_cell_angle_beta                 93.029(2)
_cell_angle_gamma                98.683(3)
_cell_formula_units_Z            2
_cell_length_a                   10.0042(5)
_cell_length_b                   15.3936(8)
_cell_length_c                   17.8050(9)
_cell_measurement_reflns_used    6271
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.80
_cell_measurement_theta_min      2.29
_cell_volume                     2615.7(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0808
_diffrn_reflns_av_sigmaI/netI    0.0767
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            43523
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    6.587
_exptl_absorpt_correction_T_max  0.7342
_exptl_absorpt_correction_T_min  0.2898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_description       plate
_exptl_crystal_F_000             1452
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.504
_refine_diff_density_min         -1.405
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         9125
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0442
_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^)+(0.0438P)^2^+2.7813P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1055
_reflns_number_gt                6210
_reflns_number_total             9125
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201704u_si_002_7.cif
_cod_data_source_block           irst826
_cod_original_formula_sum        'C50.75 H54.50 Br2 Cl3 N10 O3 Os2'
_cod_database_code               4326912