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_7720166
_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, 1[C2H3N]'
_chemical_formula_sum            'C30 H31 Cl F6 N7 O P Ru'
_chemical_formula_weight         787.11
_chemical_name_systematic        Ru6AQHS
_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             2026-01-21
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2026-01-27 deposited with the CCDC.	2026-02-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.978(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.677(6)
_cell_length_b                   12.279(4)
_cell_length_c                   18.058(6)
_cell_measurement_reflns_used    7377
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.977
_cell_measurement_theta_min      2.783
_cell_volume                     3246(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Apex-II CCD diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_unetI/netI     0.0553
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29927
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.598
_diffrn_reflns_theta_min         2.052
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0998 before and 0.0636 after correction.
The Ratio of minimum to maximum transmission is 0.7985.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic orangish orange'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_description       plate
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         7371
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0398
_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^)+(0.0428P)^2^+0.6659P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.1036
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5038
_reflns_number_total             7371
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02830b2.cif
_cod_data_source_block           C2
_cod_depositor_comments
'Adding full bibliography for 7720163--7720169.cif.'
_cod_original_cell_volume        3245.7(19)
_cod_database_code               7720166
_shelx_shelxl_version_number     2019/1
_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. Restrained distances
 P003-F5 \\sim P003-F15A
 with sigma of 0.02
 P003-F4 \\sim P003-F00Z
 with sigma of 0.02
 P003-F3 \\sim P003-F7
 with sigma of 0.02
 P003-F6 \\sim P003-F0
 with sigma of 0.02
3. Others
 Sof(F00Z)=Sof(F0)=Sof(F7)=Sof(F15A)=1-FVAR(1)
 Sof(F5)=Sof(F4)=Sof(F3)=Sof(F6)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C26(H26)
4.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C11(H11), C21(H21), C22(H22), C19(H19), C7(H7), C12(H12), C15(H15),
 C25(H25), C4(H4), C3(H3), C18(H18), C16(H16), C17(H17)
4.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C6(H6A,H6B,H6C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C)
4.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 88 electrons were 
found in a volume of 408\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
4[C2H3N] per Formula Unit 
which account for 88 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              59879
_shelx_fab_checksum              30354
_olex2_submission_special_instructions 'No special instructions were received'