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_7720169
_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             2024-03-21
_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                 104.363(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.2446(3)
_cell_length_b                   12.5987(2)
_cell_length_c                   17.8877(3)
_cell_measurement_reflns_used    28245
_cell_measurement_temperature    295
_cell_measurement_theta_max      27.5240
_cell_measurement_theta_min      2.8440
_cell_volume                     3328.17(11)
_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      295
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3045
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.942
_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    -31.00  51.00   1.00   15.00    --   14.75 -87.00  19.00   82
  2  \w    -31.00  51.00   1.00   15.00    --   14.75 -87.00  19.00   82
  3  \w    -51.00   9.00   1.00   15.00    --  -15.53  87.00 136.00   60
  4  \w    -13.00  87.00   1.00   15.00    --   14.75  57.00 -30.00  100
  5  \w     39.00 104.00   1.00   15.00    --   14.75 178.00  90.00   65
  6  \w     39.00 104.00   1.00   15.00    --   14.75 178.00 -60.00   65
  7  \w    -13.00  87.00   1.00   15.00    --   14.75  57.00-120.00  100
  8  \w    -13.00  87.00   1.00   15.00    --   14.75  57.00 -60.00  100
  9  \w    -42.00  24.00   1.00   15.00    --   14.75 -77.00-180.00   66
 10  \w     11.00  38.00   1.00   15.00    --   14.75 -77.00-180.00   27
 11  \w   -102.00 -59.00   1.00   15.00    --  -15.53 178.00-150.00   43
 12  \w    -23.00  16.00   1.00   15.00    --  -15.53 -77.00-120.00   39
 13  \w    -46.00  20.00   1.00   15.00    --  -15.53  77.00-120.00   66
 14  \w    -30.00  16.00   1.00   15.00    --  -15.53 -87.00  19.00   46
;
_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      -0.0463603000
_diffrn_orient_matrix_UB_12      -0.0100681000
_diffrn_orient_matrix_UB_13      -0.0021869000
_diffrn_orient_matrix_UB_21      0.0115702000
_diffrn_orient_matrix_UB_22      -0.0503794000
_diffrn_orient_matrix_UB_23      0.0173805000
_diffrn_orient_matrix_UB_31      0.0050306000
_diffrn_orient_matrix_UB_32      0.0230627000
_diffrn_orient_matrix_UB_33      0.0370203000
_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  0.0559
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            87498
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.158
_diffrn_reflns_theta_min         2.412
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.670
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68068
_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            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_description       plate
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         10125
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0436
_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^)+(0.0339P)^2^+3.1669P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.1051
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7433
_reflns_number_total             10125
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02830b2.cif
_cod_data_source_block           rup8zhsa
_cod_depositor_comments
'Adding full bibliography for 7720163--7720169.cif.'
_cod_database_code               7720169
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.924
_shelx_estimated_absorpt_t_min   0.835
_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. Others
 Fixed Sof: F3(0.5) F4(0.5) F5(0.5) F6(0.5) F7(0.5) F8(0.5) F9(0.5) F10(0.5)
3.a Ternary CH refined with riding coordinates:
 C26(H26)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1A), C3(H3), C5(H5), C6(H6), C7(H7), C12(H12), C14(H14), C15(H15),
 C16(H16), C17(H17), C20(H20), C21(H21), C23(H23), C24(H24)
3.c 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)
3.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_shelx_res_checksum              68750
_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 1.452
_oxdiff_exptl_absorpt_empirical_full_min 0.635