[OsIVCl5(Hazole)]- Complexes: Synthesis, Structure, Spectroscopic Properties, and Antiproliferative Activity
Gabriel E. Büchel; Iryna N. Stepanenko; Michaela Hejl; Michael A. Jakupec; Vladimir B. Arion; Bernhard K. Keppler; Inorganic Chemistry 48 (2009) 10737–10747; doi:10.1021/ic901671j

data_4303626
_publ_section_title
;
[OsIVCl5(Hazole)]- Complexes: Synthesis, Structure, Spectroscopic
Properties, and Antiproliferative Activity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10737
_journal_page_last               10747
_journal_paper_doi               10.1021/ic901671j
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C16 H36 N, C2 H3 Cl5 N3 Os, C2 H6 O'
_chemical_formula_sum            'C20 H45 Cl5 N4 O Os'
_chemical_formula_weight         725.05
_chemical_name_systematic
; 
tetrabutylammonium-pentachloridotriazoleosmate(IV) ethanol solvate 
;
_space_group_IT_number           1
_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                98.195(2)
_cell_angle_beta                 103.674(2)
_cell_angle_gamma                90.0200(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6679(3)
_cell_length_b                   10.4061(3)
_cell_length_c                   15.1487(6)
_cell_measurement_reflns_used    1719
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.83
_cell_measurement_theta_min      2.35
_cell_volume                     1464.80(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            42583
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    4.828
_exptl_absorpt_correction_T_max  0.9096
_exptl_absorpt_correction_T_min  0.3253
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.706
_refine_diff_density_min         -1.559
_refine_diff_density_rms         0.125
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.021(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         13386
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0264
_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^)+(0.0385P)^2^+0.0962P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0669
_reflns_number_gt                12810
_reflns_number_total             13386
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901671j_si_002_3.cif
_cod_data_source_block           gabu015
_cod_original_cell_volume        1464.80(8)
_cod_original_sg_symbol_Hall     P1
_cod_database_code               4303626