Organometallic anticancer complexes of lapachol: metal centre-dependent formation of reactive oxygen species and correlation with cytotoxicity
Wolfgang Kandioller; Evelyn Balsano; Samuel M. Meier; Ute Jungwirth; Simone Goschl; Alexander Roller; Michael A. Jakupec; Walter Berger; Bernhard K. Keppler; Christian G. Hartinger; Chem.Commun. 49 (2013) 3348–; doi:10.1039/c3cc40432c

data_7109078
_publ_section_title
;
 Organometallic anticancer complexes of lapachol: metal centre-dependent
 formation of reactive oxygen species and correlation with cytotoxicity
;
_journal_name_full               Chem.Commun.
_journal_page_first              3348
_journal_paper_doi               10.1039/c3cc40432c
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C25 H27 Cl O3 Os'
_chemical_formula_sum            'C25 H27 Cl O3 Os'
_chemical_formula_weight         601.12
_chemical_name_systematic
;
[(Chlorido)(3-(3-methylbut-2-en-1-yl)-1,4-dioxo-kappaO1-1,4-dihydronaphthalen-2-olato-kappaO2)
(p-cymene)osmium(II)]
;
_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                 107.9860(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.4764(4)
_cell_length_b                   8.4120(2)
_cell_length_c                   21.0225(5)
_cell_measurement_reflns_used    5792
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.74
_cell_measurement_theta_min      2.63
_cell_volume                     2266.72(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Buker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            17682
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    5.767
_exptl_absorpt_correction_T_max  0.8934
_exptl_absorpt_correction_T_min  0.5445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.806
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         5455
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0247
_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^)+(0.0177P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0482
_refine_ls_wR_factor_ref         0.0507
_reflns_number_gt                4378
_reflns_number_total             5455
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc40432c.txt
_cod_data_source_block           EVBA017
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7109078