Rhodamine-functionalised rhodium(iii) complexes: dual role as bioimaging agents and controllable reactive oxygen species photosensitisers for photocytotoxicity applications.
Jiang, Katherine Gui-Min; Wei, Fangfang; Leung, Peter Kam-Keung; Wu, Siye; Lo, Kenneth Kam-Wing; Wong, Keith Man-Chung; Chemical science 16 (2025) 22127–22135; doi:10.1039/d5sc05257b

data_1576047
_publ_section_title
;
 Rhodamine-functionalised rhodium(iii) complexes: dual role as bioimaging
 agents and controllable reactive oxygen species photosensitisers for
 photocytotoxicity applications.
;
_journal_issue                   46
_journal_name_full               'Chemical science'
_journal_page_first              22127
_journal_page_last               22135
_journal_paper_doi               10.1039/d5sc05257b
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety
'C64 H53 N8 O Rh S4, 4(F3 P0.5), C H2 Cl2, 1.75(C O)'
_chemical_formula_sum            'C66.75 H55 Cl2 F12 N8 O2.75 P2 Rh S4'
_chemical_formula_weight         1605.17
_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_block_doi                 10.5517/ccdc.csd.cc2jx9nf
_audit_creation_date             2022-01-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-04-24 deposited with the CCDC.	2025-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                74.475(2)
_cell_angle_beta                 80.044(3)
_cell_angle_gamma                80.493(3)
_cell_formula_units_Z            2
_cell_length_a                   9.7232(4)
_cell_length_b                   16.1728(6)
_cell_length_c                   22.2270(8)
_cell_measurement_reflns_used    9841
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.23
_cell_measurement_theta_min      2.86
_cell_volume                     3290.9(2)
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.01
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0800
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            45598
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        65.440
_diffrn_reflns_theta_max         65.440
_diffrn_reflns_theta_min         2.082
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.266
_exptl_absorpt_correction_T_max  0.3165
_exptl_absorpt_correction_T_min  0.1565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1248 before and 0.0835 after correction. The Ratio of minimum to maximum transmission is 0.4945. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_description       plate
_exptl_crystal_F_000             1629
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.593
_refine_diff_density_min         -1.106
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     956
_refine_ls_number_reflns         11186
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0656
_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^)+(0.0887P)^2^+13.3632P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1678
_refine_ls_wR_factor_ref         0.1856
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8905
_reflns_number_total             11186
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc05257b2.cif
_cod_data_source_block           Rh-dtqx-bpy-Rho
_cod_depositor_comments
'Adding full bibliography for 1576047--1576050.cif.'
_cod_database_code               1576047
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.817
_shelx_estimated_absorpt_t_min   0.187
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F2A) \\sim Ueq, Uanis(F1A) \\sim Ueq, Uanis(F12A) \\sim Ueq, Uanis(F12)
\\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F10A) \\sim Ueq, Uanis(C59) \\sim Ueq,
Uanis(C60) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(N8)
\\sim Ueq, Uanis(N7) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
Uanis(F7) \\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(P2) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(C67) \\sim Ueq, Uanis(O3) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C67A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3. Others
 Sof(F2A)=Sof(F1A)=Sof(F12A)=Sof(F10A)=1-FVAR(1)
 Sof(F12)=Sof(F10)=Sof(F2)=Sof(F1)=FVAR(1)
 Sof(O3A)=Sof(C67A)=1-FVAR(2)
 Sof(O3)=Sof(C67)=FVAR(2)
 Fixed Sof: O2(0.75) C66(0.75)
4.a Secondary CH2 refined with riding coordinates:
 C57(H57A,H57B), C63(H63A,H63B), C65(H65A,H65B), C61(H61A,H61B), C59(H59A,H59B)
4.b Aromatic/amide H refined with riding coordinates:
 C54(H54), C33(H33), C23(H23), C55(H55), C2(H2), C24(H24), C10(H10), C18(H18),
 C39(H39), C7(H7), C19(H19), C9(H9), C25(H25), C26(H26), C8(H8), C30(H30),
 C36(H36), C14(H14), C3(H3), C34(H34), C51(H51), C43(H43), C16(H16), C52(H52),
 C31(H31), C15(H15), C46(H46), C49(H49), C44(H44), C32(H32)
4.c Idealised Me refined as rotating group:
 C56(H56A,H56B,H56C), C60(H60A,H60B,H60C), C58(H58A,H58B,H58C), C64(H64A,H64B,
 H64C), C62(H62A,H62B,H62C)
;
_shelx_res_checksum              30624
_olex2_submission_special_instructions 'No special instructions were received'