Designing mitophagy-targeted robustine- and 4-acridinol-rhodium(III) coordination compounds to overcome cisplatin resistance in A549/DDP lung cancer cells
Shao, Tai-ming; Liao, Hai-Xia; Li, Qiu-Ming; Tan, Mingxiong; Liang, Chun-Jie; Liang, Hong; Qin, Qi-Pin; New Journal of Chemistry  (2026) –; doi:10.1039/D5NJ02700D

data_7064150
_publ_section_title
;
 Designing mitophagy-targeted robustine- and 4-acridinol-rhodium(III)
 coordination compounds to overcome cisplatin resistance in A549/DDP lung
 cancer cells
;
_journal_name_full               'New Journal of Chemistry'
_journal_paper_doi               10.1039/D5NJ02700D
_journal_year                    2026
_chemical_formula_moiety         'C44 H31 Cl N2 O2 P Rh'
_chemical_formula_sum            'C44 H31 Cl N2 O2 P Rh'
_chemical_formula_weight         789.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2025-11-24
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-11-24 deposited with the CCDC.	2025-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.963(19)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.946(3)
_cell_length_b                   18.321(3)
_cell_length_c                   24.503(6)
_cell_measurement_reflns_used    689
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.3490
_cell_measurement_theta_min      2.4820
_cell_volume                     7157(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.34a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.34a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34a (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     18.00  49.00   1.00   12.00    --   30.00  54.00-180.00   31
  2  \w    -71.00 111.00   1.00   12.00    --   30.00  54.00 -60.00  182
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0168900000
_diffrn_orient_matrix_UB_12      -0.0353706000
_diffrn_orient_matrix_UB_13      -0.0041172000
_diffrn_orient_matrix_UB_21      0.0173309000
_diffrn_orient_matrix_UB_22      0.0005582000
_diffrn_orient_matrix_UB_23      0.0269160000
_diffrn_orient_matrix_UB_31      -0.0372534000
_diffrn_orient_matrix_UB_32      -0.0157270000
_diffrn_orient_matrix_UB_33      0.0099740000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1765
_diffrn_reflns_av_unetI/netI     0.3033
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12087
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.223
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.638
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.10884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.34a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_description       needle
_exptl_crystal_F_000             3216
_refine_diff_density_max         2.539
_refine_diff_density_min         -1.647
_refine_diff_density_rms         0.281
_refine_ls_extinction_coef       0.0017(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         6319
_refine_ls_number_restraints     205
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.2715
_refine_ls_R_factor_gt           0.1450
_refine_ls_shift/su_max          0.092
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3346
_refine_ls_wR_factor_ref         0.4498
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2202
_reflns_number_total             6319
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj02700d2.cif
_cod_data_source_block           231105a
_cod_database_code               7064150
_shelx_shelxl_version_number     2014/7
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 C26, C27
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C23, C22
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C25, C24
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C14, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C39, C38
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C15, C16
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C14, C15
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C29) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C15)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C36) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C28) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(C12) \\sim Ueq, Uanis(C27) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C12) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C27) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C3) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C41) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C2)
\\sim Ueq, Uanis(C24) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(C43) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C32) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C11) \\sim Ueq, Uanis(C10) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C43) \\sim Ueq, Uanis(C44) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C19) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18)
\\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(C16) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C18) \\sim Ueq, Uanis(C19) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C17) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C42) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C21) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C40) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C31(H31), C30(H30), C29(H29), C28(H28), C27(H27), C11(H11), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), C3(H3), C21(H21), C22(H22), C23(H23),
 C24(H24), C25(H25), C12(H12), C5(H5), C4(H4), C10(H10), C41(H41), C13(H13),
 C43(H43), C34(H34), C33(H33), C38(H38), C42(H42), C44(H44), C35(H35)
4.b Fitted hexagon refined as free rotating group:
 C26(C31,C30,C29,C28,C27), C14(C15,C16,C17,C18,C19), C20(C21,C22,C23,C24,C25)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              97230
_shelx_fab_checksum              5615
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.748
_oxdiff_exptl_absorpt_empirical_full_min 0.421