Conjugation of Organoruthenium(II) 3-(1H-Benzimidazol-2-yl)pyrazolo[3,4-b]pyridines and Indolo[3,2-d]benzazepines to Recombinant Human Serum Albumin: a Strategy To Enhance Cytotoxicity in Cancer Cells
Iryna N. Stepanenko; Angela Casini; Fabio Edafe; Maria S. Novak; Vladimir B. Arion; Paul J. Dyson; Michael A. Jakupec; Bernhard K. Keppler; Inorganic Chemistry 50 (2011) 12669–12679; doi:10.1021/ic201801e

data_4327145
_publ_section_title
;
 Conjugation of Organoruthenium(II)
 3-(1H-Benzimidazol-2-yl)pyrazolo[3,4-b]pyridines and
 Indolo[3,2-d]benzazepines to Recombinant Human Serum Albumin: a Strategy
 To Enhance Cytotoxicity in Cancer Cells
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12669
_journal_page_last               12679
_journal_paper_doi               10.1021/ic201801e
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C19 H25 Br Cl N5 O3 Ru S3, H2 O'
_chemical_formula_sum            'C19 H27 Br Cl N5 O4 Ru S3'
_chemical_formula_weight         702.07
_chemical_name_systematic
; 
{3-(1H-benzimidazol-kappaN-2-yl)-5-bromo-pyrazolo-kappaN-[3,4-b]
pyridin-1-ide}chlorido-tris(dimethyl sufoxide)ruthenium(II) hydrate 
;
_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                 108.707(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8408(9)
_cell_length_b                   12.9306(10)
_cell_length_c                   17.9286(11)
_cell_measurement_reflns_used    5172
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.32
_cell_measurement_theta_min      2.40
_cell_volume                     2600.0(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.1122
_diffrn_reflns_av_sigmaI/netI    0.0605
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            55618
_diffrn_reflns_theta_full        25.38
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    2.520
_exptl_absorpt_correction_T_max  0.9752
_exptl_absorpt_correction_T_min  0.6327
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_description       plate
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4754
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0355
_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^)+(0.0335P)^2^+3.2600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0817
_reflns_number_gt                3417
_reflns_number_total             4754
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201801e_si_002_4.cif
_cod_data_source_block           irst829
_cod_database_code               4327145