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_7719770
_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         '4(C40 H35 N7 O3 P Ru), 4(F6 P), H2 O'
_chemical_formula_sum            'C160 H142 F24 N28 O13 P8 Ru4'
_chemical_formula_weight         3773.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2025-09-12 deposited with the CCDC.	2025-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.267(2)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   18.1160(10)
_cell_length_b                   13.1312(8)
_cell_length_c                   16.5005(11)
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      27.3426
_cell_measurement_theta_min      2.5884
_cell_volume                     3884.4(4)
_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      100.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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     0.71076
_diffrn_reflns_av_R_equivalents  0.0796
_diffrn_reflns_av_unetI/netI     0.0628
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            42107
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         2.20
_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    0.566
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.70
_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            red
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1914
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.850
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         8902
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0481
_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^)+(0.0036P)^2^+8.6479P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0910
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6595
_reflns_number_total             8902
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01975c2.cif
_cod_data_source_block           RT370
_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_database_code               7719770
_shelx_res_checksum              64997