Cytotoxic effect of ruthenium-arene complexes containing tetrazolo[1,5-<i>a</i>] quinoline derivatives on cervical (HeLa), lung (A549), and colon (HCT116) cancer cell lines.
Navitha, S.; Wilfred Raj, A. S. W.; Sree Brindha, S.; Ravi, M.; Dallemer, F.; Prabusankar, G.; Prabhakaran, R.; Dalton transactions (Cambridge, England : 2003) 55 (2026) 3943–3966; doi:10.1039/d5dt02830b

data_7720167
_publ_section_title
;
 Cytotoxic effect of ruthenium-arene complexes containing
 tetrazolo[1,5-<i>a</i>] quinoline derivatives on cervical (HeLa), lung
 (A549), and colon (HCT116) cancer cell lines.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3943
_journal_page_last               3966
_journal_paper_doi               10.1039/d5dt02830b
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         '2(C27 H26 Cl N6 O Ru), 2(F6 P)'
_chemical_formula_sum            'C54 H52 Cl2 F12 N12 O2 P2 Ru2'
_chemical_formula_weight         1464.05
_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             2026-01-30
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2026-02-02 deposited with the CCDC.	2026-02-03 downloaded from the CCDC.
;
_cell_angle_alpha                73.373(4)
_cell_angle_beta                 81.873(4)
_cell_angle_gamma                72.862(3)
_cell_formula_units_Z            2
_cell_length_a                   13.9012(5)
_cell_length_b                   14.0666(5)
_cell_length_c                   16.3814(7)
_cell_measurement_reflns_used    10615
_cell_measurement_temperature    298
_cell_measurement_theta_max      72.4640
_cell_measurement_theta_min      2.8040
_cell_volume                     2927.3(2)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298.00
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3045
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.970
_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    -67.00   9.00   1.00    5.00    --  -40.35 107.00  18.00   76
  2  \w     31.00  86.00   1.00    5.00    --   40.35-107.00 -79.00   55
  3  \w     30.00 108.00   1.00   20.00    --  103.58-107.00 -79.00   78
  4  \w    110.00 142.00   1.00   20.00    --  103.58 107.00  18.00   32
  5  \w   -115.00 -35.00   1.00    5.00    --  -40.35 -38.00 -30.00   80
  6  \w   -113.00 -12.00   1.00    5.00    --  -40.35 -57.00-120.00  101
  7  \w    -68.00  -7.00   1.00    5.00    --  -40.35 125.00  90.00   61
  8  \w     83.00 113.00   1.00    5.00    --   40.35  38.00-180.00   30
  9  \w     16.00  63.00   1.00    5.00    --   40.35  38.00-180.00   47
 10  \w    105.00 178.00   1.00   20.00    --  103.58 111.00-120.00   73
 11  \w     89.00 175.00   1.00   20.00    --  103.58  30.00-150.00   86
 12  \w     76.00 106.00   1.00   20.00    --  103.58 -61.00  90.00   30
 13  \w     39.00 106.00   1.00   20.00    --  103.58 -94.00 -30.00   67
 14  \w    103.00 170.00   1.00   20.00    --  103.58  77.00  60.00   67
 15  \w     29.00 109.00   1.00   20.00    --  103.58-111.00-180.00   80
 16  \w     28.00 106.00   1.00   20.00    --  103.58-111.00-120.00   78
 17  \w    103.00 151.00   1.00   20.00    --  103.58-178.00-180.00   48
 18  \w     65.00 109.00   1.00   20.00    --  103.58-111.00  60.00   44
 19  \w    113.00 155.00   1.00   20.00    --  103.58 111.00 120.00   42
 20  \w     39.00 125.00   1.00   20.00    --  103.58 -45.00 -30.00   86
 21  \w    103.00 157.00   1.00   20.00    --  103.58  77.00 150.00   54
 22  \w     98.00 129.00   1.00   20.00    --  103.58  45.00-120.00   31
 23  \w     75.00 176.00   1.00   20.00    --  103.58  61.00 -60.00  101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0623055000
_diffrn_orient_matrix_UB_12      0.0370500000
_diffrn_orient_matrix_UB_13      -0.0823048000
_diffrn_orient_matrix_UB_21      0.0496139000
_diffrn_orient_matrix_UB_22      0.0506764000
_diffrn_orient_matrix_UB_23      0.0482065000
_diffrn_orient_matrix_UB_31      0.0846067000
_diffrn_orient_matrix_UB_32      -0.1006690000
_diffrn_orient_matrix_UB_33      0.0239264000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23679
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.573
_diffrn_reflns_theta_min         2.821
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.339
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_description       plate
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.067
_refine_diff_density_max         1.277
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     841
_refine_ls_number_reflns         11287
_refine_ls_number_restraints     173
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0540
_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^)+(0.0505P)^2^+7.6941P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1527
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7702
_reflns_number_total             11287
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02830b2.cif
_cod_data_source_block           ruaqhs
_cod_depositor_comments
'Adding full bibliography for 7720163--7720169.cif.'
_cod_database_code               7720167
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Ru C N O'
_shelx_estimated_absorpt_t_max   0.676
_shelx_estimated_absorpt_t_min   0.244
_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, All O(H) groups
2. Restrained distances
 C92B-C7B = C7B-C91B
 1.5 with sigma of 0.02
 P8S-F12S \\sim P8S-F19A \\sim P8S-F13S \\sim P8S-F2 \\sim P8S-F11S \\sim
P8S-F1 \\sim P8S-F14S \\sim P8S-
 F3 \\sim P8S-F9S \\sim P8S-F10S
 with sigma of 0.01
 C91B-C7B \\sim C8C-C7B \\sim C8B-C7B \\sim C92B-C7B
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
P8S \\sim F12S \\sim F13S \\sim F11S \\sim F14S \\sim F1 \\sim F2 \\sim F19A
\\sim F3: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Uanis(C91B) \\sim Ueq, Uanis(C8C) \\sim Ueq, Uanis(C8B) \\sim Ueq, Uanis(C92B)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(F1)=Sof(F2)=Sof(F19A)=Sof(F3)=1-FVAR(1)
 Sof(F12S)=Sof(F13S)=Sof(F11S)=Sof(F14S)=FVAR(1)
 Sof(H7B)=Sof(C92B)=Sof(H92A)=Sof(H92B)=Sof(H92C)=Sof(C8C)=Sof(H8CA)=Sof(H8CB)=
 Sof(H8CC)=1-FVAR(2)
 Sof(H7BA)=Sof(C8B)=Sof(H8BA)=Sof(H8BB)=Sof(H8BC)=Sof(C91B)=Sof(H91A)=
 Sof(H91B)=Sof(H91C)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C7A(H7A), C7B(H7BA), C7B(H7B)
5.b Aromatic/amide H refined with riding coordinates:
 C18A(H18A), C6A(H6A), C18B(H18B), C21A(H21A), C21B(H21B), C23B(H23B),
 C2B(H2B), C23A(H23A), C5A(H5A), C2A(H2A), C28B(H28B), C27B(H27B), C28A(H28A),
 C26B(H26B), C13B(H13B), C6B(H6B), C25B(H25B), C27A(H27A), C16B(H16B), C3B(H3B),
  C5B(H5B), C26A(H26A), C3A(H3A), C13A(H13A), C25A(H25A), C14B(H14B),
 C16A(H16A), C14A(H14A), C15B(H15B), C15A(H15A)
5.c Idealised Me refined as rotating group:
 C8A(H8AA,H8AB,H8AC), C10A(H10D,H10E,H10F), C10B(H10A,H10B,H10C), C9A(H9AA,
 H9AB,H9AC), C8B(H8BA,H8BB,H8BC), C91B(H91A,H91B,H91C), C92B(H92A,H92B,H92C),
 C8C(H8CA,H8CB,H8CC)
5.d Idealised tetrahedral OH refined as rotating group:
 O11A(H11A), O11B(H11B)
;
_shelx_res_checksum              23281
_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 1.480
_oxdiff_exptl_absorpt_empirical_full_min 0.666