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_7720434
_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         'C27 H30 N2 O3 Ru'
_chemical_formula_sum            'C27 H30 N2 O3 Ru'
_chemical_formula_weight         531.60
_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     direct
_audit_creation_date             2025-05-27
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2025.05.22 svn.r631f81ec for OlexSys, GUI svn.r7248)
;
_audit_update_record
;
2025-07-01 deposited with the CCDC.	2025-12-22 downloaded from the CCDC.
;
_cell_angle_alpha                101.738(8)
_cell_angle_beta                 108.241(8)
_cell_angle_gamma                96.812(9)
_cell_formula_units_Z            2
_cell_length_a                   9.7915(18)
_cell_length_b                   9.8922(18)
_cell_length_c                   13.6713(16)
_cell_measurement_reflns_used    9675
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.098
_cell_measurement_theta_min      2.269
_cell_volume                     1207.5(4)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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    'XS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            54782
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         2.144
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1145 before and 0.0442 after correction.
The Ratio of minimum to maximum transmission is 0.9224.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_description       block
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.336
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         5994
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0222
_refine_ls_R_factor_gt           0.0206
_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^)+(0.0211P)^2^+0.9580P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0504
_refine_ls_wR_factor_ref         0.0509
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5651
_reflns_number_total             5994
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01649e2.cif
_cod_data_source_block           1d_alro132
_cod_original_cell_volume        1207.5(3)
_cod_database_code               7720434
_shelx_estimated_absorpt_t_max   0.967
_shelx_estimated_absorpt_t_min   0.876
_shelx_res_checksum              99183