Expanding the toolbox of coinage bond: Adducts involving new gold(III) derivatives and bioactive molecules
Pizzi, Andrea; Calabrese, Miriam; Daolio, Andrea; Ursini, Maurizio; Frontera, Antonio; Resnati, Giuseppe; CrystEngComm  (2022) –; doi:10.1039/D2CE00446A

data_7244851
_publ_section_title
;
 Expanding the toolbox of coinage bond: Adducts involving new gold(III)
 derivatives and bioactive molecules
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00446A
_journal_year                    2022
_chemical_absolute_configuration rm
_chemical_formula_moiety         'Au C10 Cl3 N2 O, 12(H)'
_chemical_formula_sum            'C10 H12 Au Cl3 N2 O'
_chemical_formula_weight         479.53
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-05-26
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-01-27 deposited with the CCDC.	2022-04-22 downloaded from the CCDC.
;
_cell_angle_alpha                85.660(13)
_cell_angle_beta                 69.881(12)
_cell_angle_gamma                78.186(12)
_cell_formula_units_Z            2
_cell_length_a                   7.4947(17)
_cell_length_b                   9.945(3)
_cell_length_c                   10.000(2)
_cell_measurement_reflns_used    4525
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.03
_cell_measurement_theta_min      2.95
_cell_volume                     685.0(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.842
_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  0.0434
_diffrn_reflns_av_unetI/netI     0.0910
_diffrn_reflns_Laue_measured_fraction_full 0.918
_diffrn_reflns_Laue_measured_fraction_max 0.842
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12301
_diffrn_reflns_point_group_measured_fraction_full 0.835
_diffrn_reflns_point_group_measured_fraction_max 0.687
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.477
_diffrn_reflns_theta_min         3.023
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    11.307
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.5266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    2.325
_exptl_crystal_description       needle
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.458
_refine_diff_density_min         -1.671
_refine_diff_density_rms         0.200
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.06(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.867
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         7361
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.866
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0187P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0665
_reflns_Friedel_coverage         0.631
_reflns_Friedel_fraction_full    0.753
_reflns_Friedel_fraction_max     0.531
_reflns_number_gt                4705
_reflns_number_total             7361
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00446a2.cif
_cod_data_source_block           T1_CCDC5
_cod_database_code               7244851
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H5(0.042) H6(0.041) H3(0.058) H9(0.052) H1(0.053) H7(0.051)
 H8(0.047) H2(0.07) H12A(0.114) H12B(0.114) H12C(0.114) H11(0.054) H13(0.042)
 H15A(0.084) H15B(0.084) H15C(0.084) H17A(0.046) H17B(0.046) H16A(0.05)
 H16B(0.05) H18A(0.08) H18B(0.08) H19A(0.063) H19B(0.063)
 Fixed X: H5(0.799533) H6(1.01349) H3(1.022437) H9(0.816979) H1(0.567797)
 H7(1.262173) H8(1.036876) H2(0.766114) H12A(1.494414) H12B(1.339488)
 H12C(1.370629) H11(1.028673) H13(0.765848) H15A(0.889265) H15B(0.738298)
 H15C(0.884935) H17A(0.272017) H17B(0.335154) H16A(0.525779) H16B(0.524506)
 H18A(0.812673) H18B(0.920687) H19A(1.093125) H19B(1.034646)
 Fixed Y: H5(0.411622) H6(0.660007) H3(0.038352) H9(1.031625) H1(0.107058)
 H7(0.972051) H8(1.124997) H2(-0.034273) H12A(0.208414) H12B(0.20508)
 H12C(0.346052) H11(0.405947) H13(0.683295) H15A(0.751885) H15B(0.856292)
 H15C(0.910022) H17A(0.900463) H17B(0.745634) H16A(0.890351) H16B(0.731288)
 H18A(0.284327) H18B(0.402411) H19A(0.244754) H19B(0.123303)
 Fixed Z: H5(0.58328) H6(0.836213) H3(0.432173) H9(1.024484) H1(0.791144)
 H7(0.661283) H8(0.834553) H2(0.61002) H12A(0.28473) H12B(0.436903)
 H12C(0.360101) H11(0.368648) H13(1.070035) H15A(1.260243) H15B(1.373571)
 H15C(1.236916) H17A(1.169158) H17B(1.208098) H16A(0.968284) H16B(0.980052)
 H18A(0.266942) H18B(0.185442) H19A(0.024065) H19B(0.131215)
;
_shelx_res_checksum              72725
_olex2_submission_special_instructions 'No special instructions were received'