Dual FGFR-targeting and pH-activatable ruthenium-peptide conjugates for targeted therapy of breast cancer.
Franco Machado, João; Sá, Marco; Pires, Inês; da Silva, Miguel Tarita; Marques, Fernanda; Coelho, Jaime A. S.; Mendes, Filipa; Piedade, M Fátima M; Machuqueiro, Miguel; Jiménez, María Angeles; Garcia, Maria Helena; Correia, João D G; Morais, Tânia S; Dalton transactions (Cambridge, England : 2003) 53 (2024) 7682–7693; doi:10.1039/d4dt00497c

data_7715565
_publ_section_title
;
 Dual FGFR-targeting and pH-activatable ruthenium-peptide conjugates for
 targeted therapy of breast cancer.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7682
_journal_page_last               7693
_journal_paper_doi               10.1039/d4dt00497c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C43 H37 Cl O P2 Ru'
_chemical_formula_weight         768.18
_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_method           SHELXL-2018/3
_audit_update_record
;
2024-02-14 deposited with the CCDC.	2024-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                85.0610(10)
_cell_angle_beta                 75.2640(10)
_cell_angle_gamma                63.1770(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5179(3)
_cell_length_b                   11.2268(4)
_cell_length_c                   19.1391(7)
_cell_measurement_reflns_used    9814
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.20
_cell_volume                     1949.41(12)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.993
_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  0.0361
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            48830
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.503
_diffrn_reflns_theta_min         2.034
_exptl_absorpt_coefficient_mu    0.584
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7102
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_description       Chunk
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.678
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         8897
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+2.3002P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1344
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7928
_reflns_number_total             8897
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00497c3.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7715565--7715567.cif.'
_cod_database_code               7715565
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.892
_shelx_estimated_absorpt_t_max   0.944
_shelx_res_checksum              36787