Highly Antiproliferative Ruthenium(II) and Osmium(II) Arene Complexes with Paullone-Derived Ligands
Schmid, Wolfgang F.; John, Roland O.; Arion, Vladimir B.; Jakupec, Michael A.; Keppler, Bernhard K.; Organometallics 26 (2007) 6643–; doi:10.1021/om700813c

data_4074012
_publ_section_title
;
 Highly Antiproliferative Ruthenium(II) and Osmium(II) Arene Complexes
 with Paullone-Derived Ligands
;
_journal_issue                   26
_journal_name_full               Organometallics
_journal_page_first              6643
_journal_paper_doi               10.1021/om700813c
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C77 H88.2 Br2 Cl4 N10 O8.1 Os2'
_chemical_formula_weight         1965.40
_chemical_name_systematic
; 
(hapto^6^-p-Cymene)[N-(9-bromo-7,12-dihydroindolo[3,2-d][1]benzazepin-
kappaN-6-yl)-N'-kappaN-(3-hydroxy-5-(hydroxymethyl)-2-methyl-pyridin-
4-yl-methylene)azine]chloroosmium(II) acetone water solvate
;
_space_group_IT_number           2
_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                81.092(3)
_cell_angle_beta                 83.527(3)
_cell_angle_gamma                72.158(4)
_cell_formula_units_Z            2
_cell_length_a                   13.1551(7)
_cell_length_b                   16.7459(9)
_cell_length_c                   19.1476(9)
_cell_measurement_temperature    100(2)
_cell_volume                     3957.2(4)
_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  0.0700
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            106688
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    4.413
_exptl_absorpt_correction_T_max  0.7191
_exptl_absorpt_correction_T_min  0.4723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1950
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.180
_refine_diff_density_min         -1.766
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     930
_refine_ls_number_reflns         15539
_refine_ls_number_restraints     1004
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0386P)^2^+8.0221P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0928
_reflns_number_gt                12020
_reflns_number_total             15539
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700813c-file004.cif
_cod_data_source_block           wosc440(2b.1.5C3H6O)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C77 H88.20 Br2 Cl4 N10 O8.10 Os2'
_cod_database_code               4074012