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_4305719
_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            'C12 H16 Cl3 N8 Os'
_chemical_formula_weight         568.88
_chemical_name_systematic
; 
trans-[Dichloridotetrakis(imidazole)ruthenium(III)]chloride
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 90.016(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6110(3)
_cell_length_b                   18.9329(9)
_cell_length_c                   9.6818(3)
_cell_measurement_reflns_used    2701
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.00
_cell_measurement_theta_min      3.00
_cell_volume                     1761.74(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0111
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            31047
_diffrn_reflns_theta_full        30.06
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    7.706
_exptl_absorpt_correction_T_max  0.4582
_exptl_absorpt_correction_T_min  0.2058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.145
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.328
_refine_diff_density_min         -1.339
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         2587
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0119
_refine_ls_R_factor_gt           0.0115
_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^)+(0.0185P)^2^+1.7936P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0306
_refine_ls_wR_factor_ref         0.0308
_reflns_number_gt                2535
_reflns_number_total             2587
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8006958-file002_1.cif
_cod_data_source_block           IRST132M
_cod_database_code               4305719