Synthesis, Structure, Spectroscopic Properties, and Antiproliferative Activity In Vitro of Novel Osmium(III) Complexes with Azole Heterocycles
Iryna Stepanenko; Artem A. Krokhin; Roland O. John; Alexander Roller; Vladimir B. Arion; Michael A. Jakupec; Bernhard K. Keppler; Inorganic Chemistry 47 (2008) 7338–7347; doi:10.1021/ic8006958

data_4305721
_publ_section_title
;
Synthesis, Structure, Spectroscopic Properties, and Antiproliferative
Activity In Vitro of Novel Osmium(III) Complexes with Azole Heterocycles
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7338
_journal_page_last               7347
_journal_paper_doi               10.1021/ic8006958
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C33 H38 Cl3 N8 O2 Os'
_chemical_formula_weight         875.26
_chemical_name_systematic
; 
trans-[Dichloridotetrakis(benzimidazole)ruthenium(III)]
chloride methanol diethyl ether solvate 
;
_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                 93.710(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.7469(4)
_cell_length_b                   13.6976(4)
_cell_length_c                   16.5585(5)
_cell_measurement_reflns_used    758
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.07
_cell_measurement_theta_min      3.08
_cell_volume                     3564.10(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0716
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            91222
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    3.845
_exptl_absorpt_correction_T_max  0.5135
_exptl_absorpt_correction_T_min  0.3917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             1740
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.636
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         7280
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0262
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0274P)^2^+7.7302P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0593
_refine_ls_wR_factor_ref         0.0639
_reflns_number_gt                6200
_reflns_number_total             7280
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8006958-file002_3.cif
_cod_data_source_block           irst163
_cod_original_cell_volume        3564.10(17)
_cod_database_code               4305721