Lysosome-targeted Ru(II)-cyclopentadienyl organometallic anticancer complexes.
Teixeira, Ricardo G.; Stenico, Lívia; Fontrodona, Xavier; Romero, Isabel; Starosta, Radosław; Moreno, Maria João; Tomaz, Ana Isabel; Gomes-da-Silva, Lígia C; Valente, Andreia; Dalton transactions (Cambridge, England : 2003) 55 (2026) 594–610; doi:10.1039/d5dt01975c

data_7719771
_publ_section_title
;
 Lysosome-targeted Ru(II)-cyclopentadienyl organometallic anticancer
 complexes.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              594
_journal_page_last               610
_journal_paper_doi               10.1039/d5dt01975c
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety
'	2(C40 H39 N7 O3 P Ru), 2(F6 P), C3 H6 O [+ 3.5 (C3 H6 O)]'
_chemical_formula_sum            'C93.5 H105 F12 N14 O10.5 P4 Ru2'
_chemical_formula_weight         1943.66
_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_update_record
;
2025-09-15 deposited with the CCDC.	2025-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                78.293(4)
_cell_angle_beta                 77.765(5)
_cell_angle_gamma                84.304(5)
_cell_formula_units_Z            2
_cell_length_a                   11.8493(15)
_cell_length_b                   19.432(3)
_cell_length_c                   20.703(3)
_cell_measurement_reflns_used    9881
_cell_measurement_temperature    130.(2)
_cell_measurement_theta_max      26.1692
_cell_measurement_theta_min      2.6751
_cell_volume                     4553.9(11)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.16'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1365)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_diffrn_ambient_temperature      130.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'D8 QUEST ECO'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'doubly curved silicon crystal Bruker Triumph'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1195
_diffrn_reflns_av_unetI/netI     0.0663
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            184432
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         26.57
_diffrn_reflns_theta_min         2.05
_diffrn_source_current           20.0
_diffrn_source_power             1.00
_diffrn_source_type              'Ceramic x-ray tube'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.496
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_platon_squeeze_details
;
The crystal lattice contained a large amount of diffuse electron density that could not be
appropriately modelled. The SQUEEZE routine within PLATON was employed to resolve this problem,
resulting in void electrons count per cell of 215 that was assigned to seven 
solvent acetone molecules
;
_refine_diff_density_max         2.007
_refine_diff_density_min         -1.957
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1099
_refine_ls_number_reflns         18801
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1359
_refine_ls_R_factor_gt           0.1017
_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^)+(0.0957P)^2^+64.9795P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2391
_refine_ls_wR_factor_ref         0.2616
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13670
_reflns_number_total             18801
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01975c2.cif
_cod_data_source_block           RT320
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7719770--7719772.cif.
;
_cod_original_cell_volume        4553.9(10)
_cod_original_formula_sum        'C93.50 H105 F12 N14 O10.50 P4 Ru2'
_cod_database_code               7719771
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              23879
_shelx_fab_checksum              83466