Mitochondria-targeting cyclometallated rhodium(iii) complexes appended with two rhodamine units as Type I photosensitisers for bioimaging and photocytotoxicity applications by inducing pyroptosis
Jiang, Katherine Gui-Min; Xu, Guang-Xi; Lee, Lawrence Cho-Cheung; Wei, Fangfang; Wu, Siye; Wong, Keith Man-Chung; Lo, Kenneth Kam-Wing; Chemical Science  (2026) –; doi:10.1039/D5SC09339B

data_1576817
_publ_section_title
;
 Mitochondria-targeting cyclometallated rhodium(iii) complexes appended
 with two rhodamine units as Type I photosensitisers for bioimaging and
 photocytotoxicity applications by inducing pyroptosis.
;
_journal_issue                   16
_journal_name_full               'Chemical science'
_journal_page_first              8197
_journal_page_last               8207
_journal_paper_doi               10.1039/d5sc09339b
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C92 H84 N10 O2 Rh, 3.67(C H2 Cl2), 3(F6 P)'
_chemical_formula_sum            'C95.67 H91.34 Cl7.34 F18 N10 O2 P3 Rh'
_chemical_formula_weight         2210.94
_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     dual
_audit_creation_date             2025-07-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-07-04 deposited with the CCDC.	2026-02-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.143(2)
_cell_angle_beta                 115.081(2)
_cell_angle_gamma                111.391(2)
_cell_formula_units_Z            2
_cell_length_a                   17.8770(9)
_cell_length_b                   18.2248(9)
_cell_length_c                   18.6094(9)
_cell_measurement_reflns_used    9416
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      2.31
_cell_volume                     5023.6(5)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.04
_diffrn_detector                 'Bruker PHOTON 100 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker CMOS area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            110505
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.596
_diffrn_reflns_theta_min         2.203
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.499
_exptl_absorpt_correction_T_max  0.0468
_exptl_absorpt_correction_T_min  0.0243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1252 before and 0.0643 after correction. The Ratio of minimum to maximum transmission is 0.5192. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'dark green'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_description       block
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.35
_refine_diff_density_max         1.503
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1360
_refine_ls_number_reflns         23231
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0918P)^2^+9.6808P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1616
_refine_ls_wR_factor_ref         0.1783
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18281
_reflns_number_total             23231
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc09339b2.cif
_cod_data_source_block           w2
_cod_depositor_comments          'Adding full bibliography for 1576817.cif.'
_cod_original_cell_volume        5023.5(4)
_cod_database_code               1576817
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.845
_shelx_estimated_absorpt_t_min   0.825
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl10-C97
 1.8 with sigma of 0.01
 C97-Cl9A
 1.8 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C96) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C97) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Sof(F17A)=Sof(F16A)=Sof(F7A)=1-FVAR(1)
 Sof(F17)=Sof(F7)=Sof(F16)=FVAR(1)
 Fixed Sof: Cl7(0.33333) Cl8(0.33333) C96(0.6667) H96a(0.33333) H96b(0.33333)
 H96c(0.33333) H96d(0.33333) Cl8A(0.33333) Cl7A(0.33333) Cl6(0.25) Cl10(0.25)
 Cl5A(0.25) Cl9(0.25) C95(0.5) H95a(0.25) H95b(0.25) H95c(0.25) H95d(0.25)
 C97(0.5) H97a(0.25) H97b(0.25) H97c(0.25) H97d(0.25) Cl5(0.25) Cl9A(0.25)
 Cl6A(0.25) Cl11(0.25)
5.a Secondary CH2 refined with riding coordinates:
 C91(H91a,H91b), C89(H89a,H89b), C85(H85a,H85b), C93(H93a,H93b), C79(H79a,
 H79b), C77(H77a,H77b), C81(H81a,H81b), C87(H87a,H87b), C83(H83a,H83b),
 C94(H94a,H94b), C96(H96a,H96b), C96(H96c,H96d), C95(H95a,H95b), C95(H95c,H95d),
  C97(H97a,H97b), C97(H97c,H97d)
5.b Aromatic/amide H refined with riding coordinates:
 C75(H75), C29(H29), C73(H73), C4(H4), C64(H64), C60(H60), C36(H36), C57(H57),
 C41(H41), C65(H65), C5(H5), C32(H32), C76(H76), C46(H46), C49(H49), C24(H24),
 C23(H23), C22(H22), C42(H42), C20(H20), C3(H3), C47(H47), C67(H67), C31(H31),
 C2(H2), C12(H12), C16(H16), C30(H30), C70(H70), C25(H25), C11(H11), C9(H9),
 C72(H72), C19(H19), C52(H52), C18(H18), C17(H17), C40(H40), C10(H10), C55(H55),
  C37(H37), C38(H38), C39(H39), C54(H54)
5.c Idealised Me refined as rotating group:
 C90(H90a,H90b,H90c), C92(H92a,H92b,H92c), C80(H80a,H80b,H80c), C78(H78a,H78b,
 H78c), C82(H82a,H82b,H82c), C88(H88a,H88b,H88c), C86(H86a,H86b,H86c), C84(H84a,
 H84b,H84c)
;
_shelx_res_checksum              67714
_olex2_submission_special_instructions 'No special instructions were received'