Halo complexes of gold(I) containing glycoconjugate carbene ligands: synthesis, characterization, cytotoxicity and interaction with protein and DNA model systems
Annunziata, Alfonso; Cucciolito, Maria Elena; Ferraro, Giarita; Imbimbo , Paola; Tuzi, Angela; Monti, Daria Maria; Merlino, Antonello; Ruffo, Francesco; Dalton Transactions  (2022) –; doi:10.1039/D2DT00423B

data_7710397
_publ_section_title
;
 Halo complexes of gold(I) containing glycoconjugate carbene ligands:
 synthesis, characterization, cytotoxicity and interaction with protein
 and DNA model systems
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00423B
_journal_year                    2022
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C21 H27 Au Cl N5 O9, C7 H8'
_chemical_formula_sum            'C28 H35 Au Cl N5 O9'
_chemical_formula_weight         818.02
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difma
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-04-20 deposited with the CCDC.	2022-05-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.5360(13)
_cell_length_b                   18.648(5)
_cell_length_c                   26.673(8)
_cell_measurement_reflns_used    122
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      13.664
_cell_measurement_theta_min      3.886
_cell_volume                     3251.0(15)
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SIR97 (Altomare et al. 1999)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_unetI/netI     0.0813
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            17910
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.524
_diffrn_reflns_theta_min         2.665
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    4.665
_exptl_absorpt_correction_T_max  0.785
_exptl_absorpt_correction_T_min  0.202
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS(Bruker 2002)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_description       block
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.800
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.117
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.029(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         7233
_refine_ls_number_restraints     86
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0128P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0746
_reflns_Friedel_coverage         0.718
_reflns_Friedel_fraction_full    0.965
_reflns_Friedel_fraction_max     0.933
_reflns_number_gt                5065
_reflns_number_total             7233
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00423b2.cif
_cod_data_source_block           Au1_rev
_cod_database_code               7710397
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.204
_shelx_estimated_absorpt_t_max   0.800
_shelx_res_checksum              3264
_shelx_hkl_checksum              42838