Naphthoquinone-derived tridentate Ru(II) and Os(II) organometallics with exceptional cytotoxicity: synthesis, characterization, stability in aqueous solution and biological <i>in vitro</i> evaluation.
Rosner, Alexander; Geisler, Heiko; Hejl, Michaela; Gradl, Mathias; Legin, Anton A.; Prado-Roller, Alexander; Jakupec, Michael A.; Heffeter, Petra; Berger, Walter; Keppler, Bernhard K.; Kandioller, Wolfgang; Dalton transactions (Cambridge, England : 2003) 55 (2026) 2254–2268; doi:10.1039/d5dt01649e

data_7720435
_publ_section_title
;
 Naphthoquinone-derived tridentate Ru(II) and Os(II) organometallics with
 exceptional cytotoxicity: synthesis, characterization, stability in
 aqueous solution and biological <i>in vitro</i> evaluation.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2254
_journal_page_last               2268
_journal_paper_doi               10.1039/d5dt01649e
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C29 H34 N2 O3 Os'
_chemical_formula_sum            'C29 H34 N2 O3 Os'
_chemical_formula_weight         648.78
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-07-03
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2025.07.01 svn.ra095ee60 for OlexSys, GUI svn.r7302)
;
_audit_update_record
;
2025-07-03 deposited with the CCDC.	2025-12-22 downloaded from the CCDC.
;
_cell_angle_alpha                70.693(4)
_cell_angle_beta                 81.979(4)
_cell_angle_gamma                69.726(4)
_cell_formula_units_Z            4
_cell_length_a                   12.4011(16)
_cell_length_b                   15.266(2)
_cell_length_c                   16.009(2)
_cell_measurement_reflns_used    5207
_cell_measurement_temperature    200.15
_cell_measurement_theta_max      21.822
_cell_measurement_theta_min      2.180
_cell_volume                     2682.0(6)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      200.15
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0922
_diffrn_reflns_av_unetI/netI     0.0788
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_number            9392
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.342
_diffrn_reflns_theta_min         1.901
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.786
_exptl_absorpt_correction_T_max  0.745211
_exptl_absorpt_correction_T_min  0.547522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1127 before and 0.0513 after correction.
 The Ratio of minimum to maximum transmission is 0.74.
 
For component 2:
 wR2(int) was 0.1339 before and 0.0650 after correction.
 The Ratio of minimum to maximum transmission is 0.74.

Final HKLF 4 output contains 85859 reflections, Rint = 0.0929
 (22459 with I > 3sig(I), Rint = 0.0533)
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.080
_refine_diff_density_min         -0.935
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     714
_refine_ls_number_reflns         9392
_refine_ls_number_restraints     344
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0403P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.0954
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5927
_reflns_number_total             9392
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01649e2.cif
_cod_data_source_block           alro423_p-1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7720435
_shelx_estimated_absorpt_t_max   0.646
_shelx_estimated_absorpt_t_min   0.198
_shelx_res_checksum              6661