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_4326908
_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         'C23 H22 Br Cl N5 Os, Cl'
_chemical_formula_sum            'C23 H22 Br Cl2 N5 Os'
_chemical_formula_weight         709.47
_chemical_name_systematic
; 
(hapto^6^-p-cymene){3-(1H-benzimidazol-kappaN-2-yl)-5-bromo-
1H-pyrazolo-kappaN-[3,4-b]pyridine}chloridoosmium(II) chloride 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.531(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5092(10)
_cell_length_b                   19.402(3)
_cell_length_c                   14.497(3)
_cell_measurement_reflns_used    624
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.03
_cell_measurement_theta_min      2.81
_cell_volume                     2392.5(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.1583
_diffrn_reflns_av_sigmaI/netI    0.1542
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22140
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    7.245
_exptl_absorpt_correction_T_max  0.7604
_exptl_absorpt_correction_T_min  0.3252
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.970
_exptl_crystal_description       stick
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.263
_refine_diff_density_min         -1.337
_refine_diff_density_rms         0.283
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         4117
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      0.929
_refine_ls_R_factor_all          0.1169
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0423P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1221
_reflns_number_gt                2453
_reflns_number_total             4117
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201704u_si_002_3.cif
_cod_data_source_block           irst809
_cod_original_cell_volume        2392.5(6)
_cod_database_code               4326908