Mitochondria-targeted ruthenium(II) complexes for photodynamic therapy and GSH detection in living cells.
Zhang, Wanqing; Chen, Weibin; Fu, Fengfu; Li, Mei-Jin; Dalton transactions (Cambridge, England : 2003) 53 (2024) 5957–5965; doi:10.1039/d3dt03701k

data_7715264
_publ_section_title
;
 Mitochondria-targeted ruthenium(II) complexes for photodynamic therapy
 and GSH detection in living cells.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5957
_journal_page_last               5965
_journal_paper_doi               10.1039/d3dt03701k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C44 H34 N6 O Ru, 2(F6 P), 1.2[H2O]'
_chemical_formula_sum            'C44 H36.4 F12 N6 O2.2 P2 Ru'
_chemical_formula_weight         1075.40
_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     iterative
_audit_creation_date             2024-01-09
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-01-11 deposited with the CCDC.	2024-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                88.353(5)
_cell_angle_beta                 74.769(5)
_cell_angle_gamma                87.246(5)
_cell_formula_units_Z            2
_cell_length_a                   9.9020(17)
_cell_length_b                   12.910(2)
_cell_length_c                   18.288(3)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      24.593
_cell_measurement_theta_min      2.308
_cell_volume                     2252.8(6)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            60521
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.168
_diffrn_reflns_theta_max         25.168
_diffrn_reflns_theta_min         1.941
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.515
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.7063
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1317 before and 0.0615 after correction.
The Ratio of minimum to maximum transmission is 0.9478.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_description       block
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.355
_refine_diff_density_min         -0.964
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       0.0033(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         8056
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.207
_refine_ls_R_factor_all          0.1112
_refine_ls_R_factor_gt           0.0644
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1023P)^2^+4.3496P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1667
_refine_ls_wR_factor_ref         0.2204
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5464
_reflns_number_total             8056
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03701k2.cif
_cod_data_source_block           ru(bpy)2bpy-nap
_cod_depositor_comments
'Adding full bibliography for 7715263--7715264.cif.'
_cod_original_cell_volume        2252.8(7)
_cod_original_formula_sum        'C44 H36.40 F12 N6 O2.20 P2 Ru'
_cod_database_code               7715264
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 P2, F2
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0001
3. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F12) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(F8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C44(H44), C28(H28), C17(H17), C31(H31), C20(H20), C30(H30), C33(H33),
 C42(H42), C25(H25), C18(H18), C32(H32), C19(H19), C11(H11), C14(H14), C41(H41),
  C10(H10), C36(H36), C40(H40), C21(H21), C7(H7), C1(H1), C37(H37), C4(H4),
 C39(H39), C9(H9), C8(H8), C22(H22), C12(H12), C13(H13), C2(H2), C3(H3)
4.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 23 electrons were 
found in a volume of 128\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
1.2[H2O] per Asymmetric Unit 
which account for 24 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              42216
_shelx_hkl_checksum              55518
_shelx_fab_checksum              6864
_olex2_submission_special_instructions 'No special instructions were received'