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_7715567
_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            'C36 H30 Cl0 F3 N2 O4 P Ru S'
_chemical_formula_weight         775.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                90
_cell_angle_beta                 105.872(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.793(2)
_cell_length_b                   14.351(2)
_cell_length_c                   18.673(3)
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.23
_cell_measurement_theta_min      2.18
_cell_volume                     3297.5(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Mercury
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0874
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            53815
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        24.296
_diffrn_reflns_theta_max         24.296
_diffrn_reflns_theta_min         2.180
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_correction_T_min  0.5773
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.851
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         5318
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0507
_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^)+(0.0718P)^2^+8.6679P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1274
_refine_ls_wR_factor_ref         0.1553
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4127
_reflns_number_total             5318
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00497c3.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7715565--7715567.cif.'
_cod_original_cell_volume        3297.4(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7715567
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.892
_shelx_estimated_absorpt_t_max   0.921
_shelx_res_checksum              7505