Synthesis of azulenyl-substituted gold(i)-carbene complexes and investigation of their anticancer activity
Dietl, Martin C.; Hüßler, Christopher; Scherr, Matthias; Frederiksen, Zoé M.; Graf, Jürgen; Rominger, Frank; Rudolph, Matthias; Caligiuri, Isabella; Tripodi, Laura; Rizzolio, Flavio; Scattolin, Thomas; Hashmi, A. Stephen K.; RSC Advances 15 (2025) 41260–41269; doi:10.1039/D5RA07020A

data_7251148
_publ_section_title
;
 Synthesis of azulenyl-substituted gold(i)-carbene complexes and
 investigation of their anticancer activity
;
_journal_issue                   49
_journal_name_full               'RSC Advances'
_journal_page_first              41260
_journal_page_last               41269
_journal_paper_doi               10.1039/D5RA07020A
_journal_volume                  15
_journal_year                    2025
_chemical_formula_sum            'C40.5 H34.5 Au Cl F N2 O2'
_chemical_formula_weight         832.62
_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_method           SHELXL-2019/3
_audit_update_record
;
2025-05-07 deposited with the CCDC.	2025-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                89.298(3)
_cell_angle_beta                 89.610(3)
_cell_angle_gamma                88.852(4)
_cell_formula_units_Z            4
_cell_length_a                   14.660(2)
_cell_length_b                   15.507(2)
_cell_length_c                   15.652(2)
_cell_measurement_reflns_used    3979
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      18.76
_cell_measurement_theta_min      2.33
_cell_volume                     3557.2(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick 2015)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II Quazar area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0981
_diffrn_reflns_av_unetI/netI     0.0917
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            29217
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        20.519
_diffrn_reflns_theta_max         20.519
_diffrn_reflns_theta_min         1.301
_diffrn_source                   'ImuS microsource'
_exptl_absorpt_coefficient_mu    4.253
_exptl_absorpt_correction_T_max  0.9419
_exptl_absorpt_correction_T_min  0.7472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. (2008). <i>SADABS</i>. University of G\"ottingen, Germany.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_description       plank
_exptl_crystal_F_000             1650
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.015
_refine_diff_density_max         1.825
_refine_diff_density_min         -1.421
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     849
_refine_ls_number_reflns         7134
_refine_ls_number_restraints     1173
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0552
_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^)+(0.0779P)^2^+2.0711P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1270
_refine_ls_wR_factor_ref         0.1471
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4723
_reflns_number_total             7134
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ra07020a2.cif
_cod_data_source_block           mad22
_cod_original_formula_sum        'C40.50 H34.50 Au Cl F N2 O2'
_cod_database_code               7251148
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.741
_shelx_estimated_absorpt_t_max   0.939
_shelx_res_checksum              19975