Osmium Arene Germyl, Stannyl, Germanate, and Stannate Complexes as Anticancer Agents
Nabiyeva, Tomiris; Roufosse, Basile; Odachowski, Matylda; Baumgartner, Judith; Marschner, Christoph; Verma, Akalesh Kumar; Blom, Burgert; ACS Omega  (2021) –; doi:10.1021/acsomega.1c02665

data_4518890
_publ_section_title
;
 Osmium Arene Germyl, Stannyl, Germanate, and Stannate Complexes as
 Anticancer Agents
;
_journal_name_full               'ACS Omega'
_journal_paper_doi               10.1021/acsomega.1c02665
_journal_year                    2021
_chemical_formula_sum            'C35 H36 Cl4 Os P2 Sn'
_chemical_formula_weight         969.27
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 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                 105.954(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.579(2)
_cell_length_b                   21.025(6)
_cell_length_c                   16.813(4)
_cell_measurement_reflns_used    11314
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      52.505
_cell_measurement_theta_min      4.439
_cell_volume                     3595.6(15)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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_measurement_device_type  'SMART APEX'
_diffrn_measurement_method       '\w scans'
_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  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0674
_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       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13347
_diffrn_reflns_theta_full        26.31
_diffrn_reflns_theta_max         26.31
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    4.635
_exptl_absorpt_correction_T_max  0.6062
_exptl_absorpt_correction_T_min  0.2405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.114
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.003(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.704
_refine_ls_hydrogen_treatment    ref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         6887
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.704
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0217
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0501
_refine_ls_wR_factor_ref         0.0506
_reflns_number_gt                6707
_reflns_number_total             6887
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ao1c02665_si_002.cif
_cod_data_source_block           10_1347j
_cod_original_cell_volume        3595.7(15)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               4518890
_platon_squeeze_void_probe_radius 1.20