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_7063925
_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(Au0.5 Cl2), N O3, C12 H10 N2'
_chemical_formula_sum            'C12 H10 Au Cl4 N3 O3'
_chemical_formula_weight         583.00
_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   mixed
_audit_creation_date             2023-02-10
_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                118.203(2)
_cell_angle_beta                 95.537(2)
_cell_angle_gamma                100.503(2)
_cell_formula_units_Z            2
_cell_length_a                   9.0224(8)
_cell_length_b                   10.1313(8)
_cell_length_c                   10.3591(5)
_cell_measurement_reflns_used    7684
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.15
_cell_measurement_theta_min      2.32
_cell_volume                     802.08(10)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.889
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9764
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.889
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.138
_diffrn_reflns_theta_min         2.282
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.853
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.4979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0796 before and 0.0364 after correction.
The Ratio of minimum to maximum transmission is 0.6670.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.414
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.704
_refine_diff_density_min         -1.109
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         5425
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0196
_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^)+(0.0094P)^2^+0.5988P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0403
_refine_ls_wR_factor_ref         0.0430
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4387
_reflns_number_total             5425
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj02110c2.cif
_cod_data_source_block           1_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'multi scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7063924--7063925.cif.
;
_cod_database_code               7063925
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.589
_shelx_estimated_absorpt_t_min   0.201
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C1(H1A), C2(H2A), C3(H3), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12)
;
_shelx_res_checksum              66358
_olex2_submission_special_instructions 'No special instructions were received'