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_7720164
_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 H15 N6 O, C18 H16 N6 O'
_chemical_formula_sum            'C36 H31 N12 O2'
_chemical_formula_weight         663.73
_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             2026-01-22
_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                90
_cell_angle_beta                 95.157(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3680(10)
_cell_length_b                   9.5721(7)
_cell_length_c                   27.193(3)
_cell_measurement_reflns_used    2809
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.5700
_cell_measurement_theta_min      3.8980
_cell_volume                     3206.3(5)
_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
_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 0.998
_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     57.00  98.00   1.00   20.00    --   16.58  67.00  31.00   41
  2  \w   -102.00   9.00   1.00   20.00    --  -17.37 -67.00-101.00  111
  3  \w    -68.00 -39.00   1.00   20.00    --   16.58 -57.00  60.00   29
  4  \w     75.00 110.00   1.00   20.00    --   16.58 178.00 -60.00   35
  5  \w     39.00 112.00   1.00   20.00    --   16.58 178.00 120.00   73
  6  \w     -2.00  50.00   1.00   20.00    --   16.58  57.00-120.00   52
  7  \w     69.00  99.00   1.00   20.00    --   16.58  57.00-120.00   30
  8  \w     10.00  37.00   1.00   20.00    --   16.58 -99.00  90.00   27
  9  \w    -39.00   5.00   1.00   20.00    --  -17.37 -77.00 120.00   44
 10  \w   -110.00 -58.00   1.00   20.00    --  -17.37 178.00  60.00   52
;
_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      -0.0327861000
_diffrn_orient_matrix_UB_12      -0.0467163000
_diffrn_orient_matrix_UB_13      0.0124299000
_diffrn_orient_matrix_UB_21      0.0174133000
_diffrn_orient_matrix_UB_22      0.0323511000
_diffrn_orient_matrix_UB_23      0.0228144000
_diffrn_orient_matrix_UB_31      -0.0440277000
_diffrn_orient_matrix_UB_32      0.0475374000
_diffrn_orient_matrix_UB_33      -0.0033198000
_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  0.0459
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            13053
_diffrn_reflns_point_group_measured_fraction_full 0.880
_diffrn_reflns_point_group_measured_fraction_max 0.880
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         3.308
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65393
_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    1.375
_exptl_crystal_description       block
_exptl_crystal_F_000             1388
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details
;
 Flack x determined using 1035 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.8(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         4997
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.0927
_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^)+(0.1529P)^2^+1.1883P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2298
_refine_ls_wR_factor_ref         0.2641
_reflns_Friedel_coverage         0.762
_reflns_Friedel_fraction_full    0.761
_reflns_Friedel_fraction_max     0.761
_reflns_number_gt                3497
_reflns_number_total             4997
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02830b2.cif
_cod_data_source_block           6zhsa-cc
_cod_depositor_comments
'Adding full bibliography for 7720163--7720169.cif.'
_cod_database_code               7720164
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'c18 h14 n6 o1'
_shelx_estimated_absorpt_t_max   0.984
_shelx_estimated_absorpt_t_min   0.971
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(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:
 C003(H003), C00A(H00A), N00B(H00G), N00D(H00D), C00E(H00E), N00I(H00I),
 C00N(H00N), C00Q(H00Q), C00S(H00S), C00U(H00U), C00V(H00V), C00W(H00W),
 C011(H011), C012(H012), C013(H013), C015(H015), C017(H017), C018(H018),
 C019(H019), C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D)
2.b Idealised Me refined as rotating group:
 C00Y(H00B,H00C,H00F), C01E(H01E,H01F,H01G)
2.c Idealised tetrahedral OH refined as rotating group:
 O004(H004), O009(H009)
;
_shelx_res_checksum              32280
_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 1.397
_oxdiff_exptl_absorpt_empirical_full_min 0.651