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_7720165
_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         'C18 H14 N6 O'
_chemical_formula_sum            'C18 H14 N6 O'
_chemical_formula_weight         330.35
_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             2024-03-25
_audit_creation_method
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c 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                 99.521(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.4757(3)
_cell_length_b                   7.25309(17)
_cell_length_c                   14.7604(3)
_cell_measurement_reflns_used    4525
_cell_measurement_temperature    295
_cell_measurement_theta_max      72.2410
_cell_measurement_theta_min      5.7670
_cell_volume                     1633.98(6)
_computing_cell_refinement       'CrysAlisPro 1.171.43.109a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.109a (Rigaku OD, 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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      295
_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 0.984
_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   -111.00 -86.00   1.00    2.00    --  -40.57-152.00 -86.00   25
  2  \w   -104.00 -20.00   1.00    2.00    --  -40.57 152.00 -43.00   84
  3  \w    -52.00 -26.00   1.00    2.00    --  -40.57 122.00 155.00   26
  4  \w     35.00  60.00   1.00    2.00    --   40.57-122.00  73.00   25
  5  \w     76.00 102.00   1.00    2.00    --   40.57-152.00 -86.00   26
  6  \w     75.00 131.00   1.00   15.00    --  103.49-152.00 -86.00   56
  7  \w    102.00 168.00   1.00   15.00    --  103.49 122.00 155.00   66
  8  \w     99.00 124.00   1.00   15.00    --  103.49 152.00 -43.00   25
  9  \w     72.00  97.00   1.00   15.00    --  103.49-122.00  73.00   25
 10  \w   -111.00 -20.00   1.00    2.00    --  -40.57 -38.00 120.00   91
 11  \w   -113.00 -17.00   1.00    2.00    --  -40.57 -38.00-150.00   96
 12  \w     21.00 111.00   1.00    2.00    --   40.57  38.00 -30.00   90
 13  \w     13.00  40.00   1.00    2.00    --   40.57 -77.00  60.00   27
 14  \w     38.00  80.00   1.00    2.00    --   40.57-125.00 -30.00   42
 15  \w     39.00 109.00   1.00   15.00    --  103.49-111.00 -90.00   70
 16  \w     86.00 146.00   1.00   15.00    --  103.49 178.00  90.00   60
 17  \w     46.00 132.00   1.00   15.00    --  103.49 -30.00  90.00   86
 18  \w    104.00 173.00   1.00   15.00    --  103.49  77.00 -90.00   69
 19  \w     30.00 127.00   1.00   15.00    --  103.49 -77.00  60.00   97
 20  \w     89.00 115.00   1.00   15.00    --  103.49  30.00 150.00   26
 21  \w    138.00 177.00   1.00   15.00    --  103.49  30.00 150.00   39
 22  \w     61.00 116.00   1.00   15.00    --  103.49 178.00   0.00   55
 23  \w     84.00 109.00   1.00   15.00    --  103.49-111.00  90.00   25
 24  \w    103.00 177.00   1.00   15.00    --  103.49  77.00-150.00   74
 25  \w    112.00 167.00   1.00   15.00    --  103.49  77.00-120.00   55
 26  \w     57.00 124.00   1.00   15.00    --  103.49 -45.00-150.00   67
;
_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      0.0771358000
_diffrn_orient_matrix_UB_12      0.0892618000
_diffrn_orient_matrix_UB_13      0.0643259000
_diffrn_orient_matrix_UB_21      0.0420100000
_diffrn_orient_matrix_UB_22      -0.1915180000
_diffrn_orient_matrix_UB_23      0.0202143000
_diffrn_orient_matrix_UB_31      0.0497773000
_diffrn_orient_matrix_UB_32      0.0231302000
_diffrn_orient_matrix_UB_33      -0.0814212000
_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  0.0226
_diffrn_reflns_av_unetI/netI     0.0139
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13472
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.411
_diffrn_reflns_theta_min         5.798
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.727
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83489
_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    1.343
_exptl_crystal_description       needle
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.134
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       0.0021(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3174
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0386
_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^)+(0.0676P)^2^+0.2006P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1184
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2854
_reflns_number_total             3174
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02830b2.cif
_cod_data_source_block           7zhsa
_cod_depositor_comments
'Adding full bibliography for 7720163--7720169.cif.'
_cod_database_code               7720165
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.931
_shelx_estimated_absorpt_t_min   0.713
_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 O(H) groups
2.a 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)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_shelx_res_checksum              87897
_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 1.362
_oxdiff_exptl_absorpt_empirical_full_min 0.732