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_7720168
_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         'C28 H28 Cl N6 O Ru, F6 P, C2 H3 N'
_chemical_formula_sum            'C30 H31 Cl F6 N7 O P Ru'
_chemical_formula_weight         787.11
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2026-01-29
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2026-02-02 deposited with the CCDC.	2026-02-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.515(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.1423(7)
_cell_length_b                   12.4364(4)
_cell_length_c                   18.4876(7)
_cell_measurement_reflns_used    15474
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.6950
_cell_measurement_theta_min      3.4280
_cell_volume                     3281.5(2)
_computing_cell_refinement       'CrysAlisPro 1.171.43.109a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.109a 64-bit (release 21-02-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.109a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3045
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.923
_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    -27.00  52.00   1.00   45.00    --   14.75 -90.00  93.00   79
  2  \w    -33.00  -8.00   1.00   45.00    --  -15.53  90.00-152.00   25
  3  \w     -7.00  21.00   1.00   45.00    --  -15.53 -90.00  93.00   28
  4  \w     40.00  94.00   1.00   45.00    --   14.75 178.00  30.00   54
  5  \w    -12.00  21.00   1.00   45.00    --   14.75  57.00  30.00   33
  6  \w     63.00  89.00   1.00   45.00    --   14.75  38.00 -30.00   26
  7  \w    -10.00  89.00   1.00   45.00    --   14.75  38.00-120.00   99
  8  \w    -12.00  85.00   1.00   45.00    --   14.75  57.00  90.00   97
  9  \w    -20.00   8.00   1.00   45.00    --   14.75 -77.00-150.00   28
 10  \w    -16.00  53.00   1.00   45.00    --  -15.53  38.00-150.00   69
 11  \w   -100.00 -59.00   1.00   45.00    --  -15.53 178.00-120.00   41
 12  \w    -31.00  10.00   1.00   45.00    --  -15.53 -77.00 -60.00   41
;
_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      -0.0026341000
_diffrn_orient_matrix_UB_12      -0.0451720000
_diffrn_orient_matrix_UB_13      0.0226033000
_diffrn_orient_matrix_UB_21      -0.0361350000
_diffrn_orient_matrix_UB_22      0.0255266000
_diffrn_orient_matrix_UB_23      0.0100934000
_diffrn_orient_matrix_UB_31      -0.0340505000
_diffrn_orient_matrix_UB_32      -0.0236110000
_diffrn_orient_matrix_UB_33      -0.0323143000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            55940
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.135
_diffrn_reflns_theta_min         2.683
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.109a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_description       plate
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.119
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         9761
_refine_ls_number_restraints     606
_refine_ls_restrained_S_all      3.864
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0640
_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^)+(0.0672P)^2^+7.2264P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1598
_refine_ls_wR_factor_ref         0.1796
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6686
_reflns_number_total             9761
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02830b2.cif
_cod_data_source_block           rcy7zsa
_cod_depositor_comments
'Adding full bibliography for 7720163--7720169.cif.'
_cod_database_code               7720168
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.935
_shelx_estimated_absorpt_t_min   0.854
_diffrn_oxdiff_digest_hkl
;
0291ae4f887e200242d4e824435955faeabaa0
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups, All O(H) groups
2. Restrained distances
 C29-N8
 2.5 with sigma of 0.01
 P1-F1 \\sim P1-F1A \\sim P1-F2 \\sim P1-F2A \\sim P1-F3 \\sim P1-F3A \\sim
P1-F4 \\sim P1-F4A \\sim P1-F5 ~
 P1-F5A \\sim P1-F6 \\sim P1-F6A
 with sigma of 0.01
 F1-F2 \\sim F1A-F2A \\sim F1-F3 \\sim F1A-F3A \\sim F1-F4 \\sim F1A-F4A \\sim
F1-F5 \\sim F1A-F5A \\sim F1-F6
 \\sim F1A-F6A \\sim F2-F3 \\sim F2A-F3A \\sim F2-F4 \\sim F2A-F4A \\sim F2-F5
\\sim F2A-F5A \\sim F2-F6 \\sim F2A-
 F6A \\sim F3-F4 \\sim F3A-F4A \\sim F3-F5 \\sim F3A-F5A \\sim F3-F6 \\sim
F3A-F6A \\sim F4-F5 \\sim F4A-F5A ~
 F4-F6 \\sim F4A-F6A \\sim F5-F6 \\sim F5A-F6A
 with sigma of 0.03
 C29-C31 \\sim C29-C30
 with sigma of 0.01
 C30-N7 \\sim C31-N8
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C30 \\sim N7: within 1.7A with sigma of 0.005 and sigma for terminal atoms of
0.005 within 1.7A
C31 \\sim N8: within 1.7A with sigma of 0.005 and sigma for terminal atoms of
0.005 within 1.7A
C29 \\sim C30: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
C29 \\sim C31: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
Uanis(P1) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F3) \\sim
Ueq, Uanis(F5) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F1A) \\sim Ueq, Uanis(F2A)
\\sim Ueq, Uanis(F3A) \\sim Ueq, Uanis(F4A) \\sim Ueq, Uanis(F5A) \\sim Ueq,
Uanis(F6A) \\sim Ueq, Uanis(F4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C30) = Uanis(C31)
Uanis(F3A) = Uanis(F3)
Uanis(F6) = Uanis(F6A)
4. Others
 Sof(H29D)=Sof(H29E)=Sof(H29F)=Sof(N8)=Sof(C31)=1-FVAR(1)
 Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(N7)=Sof(C30)=FVAR(1)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(2)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C26(H26)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1A), C3(H3), C5(H5), C6(H6), C8(H8), C12(H12), C14(H14), C15(H15),
 C16(H16), C17(H17), C20(H20), C21(H21), C23(H23), C24(H24)
5.c Fitted hexagon refined as free rotating group:
 C13(C14,C15,C16,C17,C18)
5.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C29(H29D,H29E,H29F)
5.e Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_shelx_res_checksum              15292
_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 1.303
_oxdiff_exptl_absorpt_empirical_full_min 0.676