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_1576050
_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
'C60 H42 N6 Rh, C60 H41 N6 Rh, 2(F6 P), 2(C H2 Cl2), C4 H10 O, 0.25(C Cl2)'
_chemical_formula_sum            'C126.25 H97 Cl4.5 F12 N12 O P2 Rh2'
_chemical_formula_weight         2453.44
_chemical_name_systematic        '[Rh(dpbq)2Me2-bpy](PF6)'
_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_block_doi                 10.5517/ccdc.csd.cc2m8kwc
_audit_creation_date             2021-12-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-02-04 deposited with the CCDC.	2025-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                78.662(2)
_cell_angle_beta                 81.419(2)
_cell_angle_gamma                79.508(2)
_cell_formula_units_Z            2
_cell_length_a                   12.9852(5)
_cell_length_b                   19.1585(8)
_cell_length_c                   23.6184(9)
_cell_measurement_reflns_used    9697
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.27
_cell_measurement_theta_min      4.16
_cell_volume                     5625.4(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            85671
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        65.339
_diffrn_reflns_theta_max         65.339
_diffrn_reflns_theta_min         1.921
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.274
_exptl_absorpt_correction_T_max  0.3164
_exptl_absorpt_correction_T_min  0.1431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1366 before and 0.0893 after correction. The Ratio of minimum to maximum transmission is 0.4523. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_description       block
_exptl_crystal_F_000             2502
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.836
_refine_diff_density_min         -1.657
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1492
_refine_ls_number_reflns         19187
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0697
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0607P)^2^+27.8615P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1706
_refine_ls_wR_factor_ref         0.1755
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17134
_reflns_number_total             19187
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc05257b2.cif
_cod_data_source_block           Rh-dpbq-diMebpy
_cod_depositor_comments
'Adding full bibliography for 1576047--1576050.cif.'
_cod_original_formula_sum        'C126.25 H97 Cl4.50 F12 N12 O P2 Rh2'
_cod_database_code               1576050
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.675
_shelx_estimated_absorpt_t_min   0.467
_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
 C123-Cl5
 1.5 with sigma of 0.01
 Cl5-Cl6
 2.7 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(F6) \\sim Ueq, Uanis(C122) \\sim Ueq, Uanis(C119) \\sim Ueq, Uanis(C127)
\\sim Ueq, Uanis(C121) \\sim Ueq, Uanis(F3) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C123) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(Cl5) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(F3) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(C124) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C119) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: Cl1A(0.5) Cl1(0.5) Cl2A(0.5) Cl2(0.5) H12P(0.5) H12Q(0.5)
 H12N(0.5) H12O(0.5) C122(0.5) H12R(0.5) H12S(0.5) C1A(0.5) H1AA(0.5) H1AB(0.5)
 Cl5(0.25) Cl6(0.25) C123(0.25)
5.a Secondary CH2 refined with riding coordinates:
 C125(H12D,H12E), C126(H12I,H12J), C121(H12P,H12Q), C121(H12N,H12O), C122(H12R,
 H12S), C1A(H1AA,H1AB)
5.b Aromatic/amide H refined with riding coordinates:
 C52(H52), C57(H57), C33(H33), C58(H58), C55(H55), C69(H69), C9(H9), C5(H5),
 C93(H93), C27(H27), C49(H49), C40(H40), C71(H71), C89(H89), C16(H16), C3(H3),
 C28(H28), C38(H38), C24(H24), C100(H100), C14(H14), C37(H37), C118(H118),
 C2(H2), C107(H107), C4(H4), C84(H84), C26(H26), C50(H50), C35(H35), C44(H44),
 C62(H62), C115(H115), C72(H72), C11(H11), C29(H29), C76(H76), C103(H103),
 C109(H109), C36(H36), C48(H48), C104(H104), C65(H65), C88(H88), C20(H20),
 C105(H105), C23(H23), C87(H87), C106(H106), C110(H110), C13(H13), C86(H86),
 C74(H74), C83(H83), C117(H117), C12(H12), C73(H73), C63(H63), C80(H80),
 C64(H64), C46(H46), C45(H45), C82(H82), C98(H98), C81(H81), C47(H47), C21(H21),
  C22(H22), C95(H95), C97(H97), C96(H96)
5.c Idealised Me refined as rotating group:
 C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C120(H12A,H12B,H12C), C124(H12F,
 H12G,H12H), C119(H11A,H11B,H11C), C127(H12K,H12L,H12M)
;
_shelx_res_checksum              44752
_olex2_submission_special_instructions 'No special instructions were received'