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_7715263
_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         'C35 H30 N6 O Ru, 2(F6 P), 2.1[CH3OH]'
_chemical_formula_sum            'C37.1 H38.4 F12 N6 O3.1 P2 Ru'
_chemical_formula_weight         1008.95
_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_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                86.824(2)
_cell_angle_beta                 82.482(2)
_cell_angle_gamma                73.339(2)
_cell_formula_units_Z            2
_cell_length_a                   10.8450(6)
_cell_length_b                   11.8133(7)
_cell_length_c                   17.1597(9)
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      2.18
_cell_volume                     2087.6(2)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            53627
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.086
_diffrn_reflns_theta_max         25.086
_diffrn_reflns_theta_min         1.800
_exptl_absorpt_coefficient_mu    0.551
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6927
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1353 before and 0.0475 after correction.
The Ratio of minimum to maximum transmission is 0.9295.
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    1.605
_exptl_crystal_description       block
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.897
_refine_diff_density_min         -1.694
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         7388
_refine_ls_number_restraints     465
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0532
_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^)+(0.0559P)^2^+8.4233P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1353
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6610
_reflns_number_total             7388
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03701k2.cif
_cod_data_source_block           ru(bpy)2bpy-ace
_cod_depositor_comments
'Adding full bibliography for 7715263--7715264.cif.'
_cod_original_cell_volume        2087.7(2)
_cod_original_formula_sum        'C37.10 H38.40 F12 N6 O3.10 P2 Ru'
_cod_database_code               7715263
_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. Restrained distances
 P1-F3 \\sim P1-F1 \\sim P1-F5 \\sim P1-F4 \\sim P1-F6 \\sim P1-F2
 with sigma of 0.02
 F3-F5 \\sim F4A-F6A
 with sigma of 0.04
 P1-F1 \\sim P1A-F1A
 with sigma of 0.02
 P1-F2 \\sim P1A-F2A
 with sigma of 0.02
 P1-F6 \\sim P1A-F3A
 with sigma of 0.02
 P1-F3 \\sim P1A-F4A
 with sigma of 0.02
 P1-F5 \\sim P1A-F6A
 with sigma of 0.02
 P1-F4 \\sim P1A-F5A
 with sigma of 0.02
 F6-F5 \\sim F3A-F6A
 with sigma of 0.04
 F2-F6 \\sim F2A-F3A
 with sigma of 0.04
 F2-F4 \\sim F2A-F5A
 with sigma of 0.04
 F6-F3 \\sim F3A-F4A
 with sigma of 0.04
 P1A-F2A \\sim P1A-F3A \\sim P1A-F5A \\sim P1A-F1A \\sim P1A-F4A \\sim P1A-F6A
 with sigma of 0.02
 F2-F3 \\sim F2A-F4A
 with sigma of 0.04
 F2-F5 \\sim F2A-F6A
 with sigma of 0.04
 F6-F4 \\sim F3A-F5A
 with sigma of 0.04
 F3-F4 \\sim F4A-F5A
 with sigma of 0.04
 F1-F2 \\sim F1A-F2A
 with sigma of 0.04
 F1-F6 \\sim F1A-F3A
 with sigma of 0.04
 F4-F5 \\sim F5A-F6A
 with sigma of 0.04
 F1-F3 \\sim F1A-F4A
 with sigma of 0.04
 F1-F4 \\sim F1A-F5A
 with sigma of 0.04
 F1-F5 \\sim F1A-F6A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
P1A \\sim F6A \\sim F3A \\sim F2A \\sim F5A \\sim F1A \\sim F4A \\sim F3 \\sim
P1 \\sim F1 \\sim F2 \\sim F6 \\sim F4 \\sim F5: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
F6A \\sim P1 \\sim F1 \\sim F2 \\sim F6 \\sim F3 \\sim F4 \\sim F5 \\sim P1A
\\sim F5A \\sim F4A \\sim F3A \\sim F2A \\sim F1A: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002 within 2A
Uanis(F3) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(F6A) \\sim Ueq, Uanis(F5) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 F3, P1, F1, F2, F6, F4, F5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F5A, F1A, F6A, F4A, F2A, F3A, P1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(P1A)=Sof(F6A)=Sof(F3A)=Sof(F2A)=Sof(F5A)=Sof(F1A)=Sof(F4A)=1-FVAR(1)
 Sof(P1)=Sof(F1)=Sof(F2)=Sof(F6)=Sof(F3)=Sof(F4)=Sof(F5)=FVAR(1)
 Fixed X: P1(-0.12306)
 Fixed Y: Ru1(0.758161) P2(1.24388) P1(1.31624)
 Fixed Z: P1(0.44331)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C21(H21), C19(H19), C22(H22), C20(H20), C4(H4), C25(H25), C11(H11),
 C7(H7), C8(H8), C17(H17), C2(H2), C3(H3), C18(H18), C31(H31), C14(H14),
 C28(H28), C9(H9), C12(H12), C10(H10), C30(H30), C13(H13), C32(H32), C33(H33)
6.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C35(H35A,H35B,H35C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 76 electrons were 
found in a volume of 325\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
2.1[CH3OH] per Asymmetric Unit 
which account for 76 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              29256
_shelx_hkl_checksum              47571
_shelx_fab_checksum              73040
_olex2_submission_special_instructions 'No special instructions were received'