Gold(iii) complexes containing (non)protonated oligopyridines—unexpected results in cancer drug research
Koshenskova, Kseniya A.; Bardina, Elena E.; Makotchenko, Eugeniya V.; Kharlamova, Viktoria Yu.; Mironov, Igor V.; Bekker, Olga B.; Treshalina, Helen M.; Sokolova, Darina V.; Pokrovsky, Vadim S.; Borodin, Eugenii A.; Kotel'nikov, Danil D.; Belyaev, Danila V.; Vakhrusheva, Diana V.; Krasnoborova, Svetlana Yu.; Rusinov, Gennadii L.; Timofeev, Eduard A.; Leusova, Nataliya Yu.; Kiskin, Mikhail A.; Gushchin, Artem L.; Eremenko, Igor L.; Lutsenko, Irina A.; New Journal of Chemistry 49 (2025) 14037–14052; doi:10.1039/D5NJ02110C

data_7063924
_publ_section_title
;
 Gold(iii) complexes containing (non)protonated
 oligopyridines---unexpected results in cancer drug research
;
_journal_issue                   32
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14037
_journal_page_last               14052
_journal_paper_doi               10.1039/D5NJ02110C
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         '2(Au Cl4), Cl, C14 H13 N2, C14 H14 N2'
_chemical_formula_sum            'C28 H27 Au2 Cl9 N4'
_chemical_formula_weight         1132.52
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-01-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-01-31 deposited with the CCDC.	2025-07-16 downloaded from the CCDC.
;
_cell_angle_alpha                85.783(12)
_cell_angle_beta                 83.437(10)
_cell_angle_gamma                89.824(9)
_cell_formula_units_Z            2
_cell_length_a                   6.935(2)
_cell_length_b                   9.239(3)
_cell_length_c                   26.657(9)
_cell_measurement_reflns_used    9946
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.06
_cell_measurement_theta_min      2.29
_cell_volume                     1692.2(9)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_unetI/netI     0.0840
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.864
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            22306
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.864
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.206
_diffrn_reflns_theta_min         2.210
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.398
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.3396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1472 before and 0.0646 after correction.
The Ratio of minimum to maximum transmission is 0.4549.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.223
_exptl_crystal_description       plate
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.993
_refine_diff_density_min         -3.386
_refine_diff_density_rms         0.308
_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     393
_refine_ls_number_reflns         11221
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0515
_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^)+(0.0240P)^2^+16.3748P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1235
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8737
_reflns_number_total             11221
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj02110c2.cif
_cod_data_source_block           aup_a
_cod_depositor_comments
'Adding full bibliography for 7063924--7063925.cif.'
_cod_original_cell_volume        1692.2(10)
_cod_database_code               7063924
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.834
_shelx_estimated_absorpt_t_min   0.398
_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
2. Others
 Sof(H2)=1-FVAR(1)
 Sof(H1)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C2(H2A), C3(H3), C7(H7), C8(H8), C11(H11), C12(H12), N3(H3A),
 N4(H4), C16(H16), C17(H17), C21(H21), C22(H22), C25(H25), C26(H26)
3.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C)
;
_shelx_res_checksum              71926
_olex2_submission_special_instructions 'No special instructions were received'