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_7720163
_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         'C17 H12 N6 O'
_chemical_formula_sum            'C17 H12 N6 O'
_chemical_formula_weight         316.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-07-24
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-09-12 deposited with the CCDC.	2026-02-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.217(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.1604(4)
_cell_length_b                   10.9530(3)
_cell_length_c                   24.0390(7)
_cell_measurement_reflns_used    4015
_cell_measurement_temperature    298
_cell_measurement_theta_max      70.3150
_cell_measurement_theta_min      5.6570
_cell_volume                     2933.89(16)
_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  (Sheldrick, 2015)'
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3045
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.983
_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    -20.00  14.00   1.00    5.00    --    0.00 -80.00 127.00   34
  2  \w     -8.00  38.00   1.00    5.00    --    0.00  80.00-108.00   46
  3  \w     18.00  43.00   1.00    5.00    --    0.00 -80.00 127.00   25
  4  \w    -99.00  41.00   1.00   15.00    --  -54.34  80.00-108.00  140
  5  \w    104.00 130.00   1.00   15.00    --   54.34  80.00-108.00   26
  6  \w     42.00 151.00   1.00   20.00    --  108.68 -80.00 127.00  109
  7  \w    104.00 166.00   1.00   20.00    --  108.68  80.00-108.00   62
  8  \w     98.00 141.00   1.00   15.00    --   54.34 125.00 150.00   43
  9  \w      3.00  37.00   1.00   15.00    --   54.34 -80.00 127.00   34
 10  \w    103.00 151.00   1.00   15.00    --   54.34  77.00 -60.00   48
 11  \w    103.00 157.00   1.00   15.00    --   54.34  77.00-150.00   54
 12  \w     27.00 112.00   1.00   15.00    --   54.34-125.00   0.00   85
 13  \w     23.00 144.00   1.00   15.00    --   54.34  45.00   0.00  121
 14  \w     61.00 131.00   1.00   20.00    --  108.68  38.00  60.00   70
 15  \w     63.00 146.00   1.00   20.00    --  108.68 178.00  30.00   83
 16  \w     83.00 164.00   1.00   20.00    --  108.68  38.00   0.00   81
 17  \w     48.00 151.00   1.00   20.00    --  108.68 -38.00  90.00  103
 18  \w     25.00 109.00   1.00   20.00    --  108.68-111.00  60.00   84
 19  \w     39.00 107.00   1.00   20.00    --  108.68-111.00 150.00   68
 20  \w     74.00 177.00   1.00   20.00    --  108.68  50.00 -60.00  103
 21  \w    135.00 160.00   1.00   20.00    --  108.68  38.00  60.00   25
 22  \w     62.00 131.00   1.00   20.00    --  108.68 178.00-180.00   69
 23  \w    103.00 175.00   1.00   20.00    --  108.68  77.00-180.00   72
;
_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      0.0347370000
_diffrn_orient_matrix_UB_12      0.1186697000
_diffrn_orient_matrix_UB_13      0.0313053000
_diffrn_orient_matrix_UB_21      0.1039894000
_diffrn_orient_matrix_UB_22      0.0194707000
_diffrn_orient_matrix_UB_23      -0.0386100000
_diffrn_orient_matrix_UB_31      -0.0842155000
_diffrn_orient_matrix_UB_32      0.0729421000
_diffrn_orient_matrix_UB_33      -0.0406132000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            5175
_diffrn_reflns_point_group_measured_fraction_full 0.656
_diffrn_reflns_point_group_measured_fraction_max 0.646
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.221
_diffrn_reflns_theta_min         3.683
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.785
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36621
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.122
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.078
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.121
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.4(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         5175
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0958
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_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          0.2451
_refine_ls_wR_factor_ref         0.2614
_reflns_Friedel_coverage         0.312
_reflns_Friedel_fraction_full    0.316
_reflns_Friedel_fraction_max     0.308
_reflns_number_gt                3963
_reflns_number_total             5175
_reflns_threshold_expression     'I > 2\s(I)'
_twin_special_details
;
Component 2 rotated by -179.9956\% 
around [-0.00 0.00 1.00] (reciprocal) or [0.12 0.00 0.99] (direct)
;
_cod_data_source_file            d5dt02830b2.cif
_cod_data_source_block           pzsa-twin_twin1_hklf4
_cod_depositor_comments
'Adding full bibliography for 7720163--7720169.cif.'
_cod_database_code               7720163
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'c17 h12 n6 o1'
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.684(3)
 0.316(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C12A(H12A), C4A(H4A), C15B(H15B), C3B(H3B), C14A(H14A), C2A(H2A), C5B(H5B),
 C13B(H13B), C8A(H8A), C10A(H10A), C2B(H2B), C10B(H10B), C7B(H7B), C7A(H7A),
 C8B(H8B), C13A(H13A), C5A(H5A), C1(H1), C15A(H15A), C14B(H14B), C4B(H4B),
 C12B(H12B)
3.b Idealised tetrahedral OH refined as rotating group:
 O1A(H1A), O1B(H1B)
;
_shelx_res_checksum              64576
_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 2.082
_oxdiff_exptl_absorpt_empirical_full_min 0.645
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2