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_7720429
_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         'C26 H28 N2 O3 Os'
_chemical_formula_sum            'C26 H28 N2 O3 Os'
_chemical_formula_weight         606.70
_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
_audit_creation_date             2025-07-01
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_audit_update_record
;
2025-07-03 deposited with the CCDC.	2025-12-22 downloaded from the CCDC.
;
_cell_angle_alpha                102.88(3)
_cell_angle_beta                 92.89(3)
_cell_angle_gamma                118.32(3)
_cell_formula_units_Z            2
_cell_length_a                   10.174(2)
_cell_length_b                   10.412(2)
_cell_length_c                   12.597(3)
_cell_measurement_reflns_used    53663
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.66
_cell_measurement_theta_min      3.66
_cell_volume                     1126.0(6)
_computing_cell_refinement
;
X-Area Recipe 2.0.2 (STOE, 2024)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.194.0 (STOE, 2023)
;
_computing_data_reduction
;
X-Area Integrate 2.5.18.0 (STOE, 2024)
X-Area LANA 2.8.4 (STOE, 2024)
;
_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)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'EIGER2 500K'
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_details
;
 10963 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0122
_diffrn_reflns_av_unetI/netI     0.0080
_diffrn_reflns_Laue_measured_fraction_full 0.953
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            21447
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.478
_diffrn_reflns_theta_min         3.660
_diffrn_source                   'Primux 100 micro'
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    10.943
_exptl_absorpt_correction_T_max  0.1861
_exptl_absorpt_correction_T_min  0.1233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(\m~2~-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.439
_refine_diff_density_min         -1.134
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         4128
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0171
_refine_ls_R_factor_gt           0.0167
_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^)+(0.0247P)^2^+1.4994P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0412
_refine_ls_wR_factor_ref         0.0414
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4057
_reflns_number_total             4128
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01649e2.cif
_cod_data_source_block           alro183
_cod_original_cell_volume        1126.1(5)
_cod_database_code               7720429
_shelx_estimated_absorpt_t_max   0.611
_shelx_estimated_absorpt_t_min   0.353
_shelx_res_checksum              95611