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_7244852
_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 S
_chemical_formula_moiety         'Au Br3 C10 N2 O, 11(H), O'
_chemical_formula_sum            'C10 H11 Au Br3 N2 O2'
_chemical_formula_weight         627.90
_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                91.892(2)
_cell_angle_beta                 101.920(3)
_cell_angle_gamma                99.075(2)
_cell_formula_units_Z            2
_cell_length_a                   7.3049(4)
_cell_length_b                   7.9398(4)
_cell_length_c                   14.1403(8)
_cell_measurement_reflns_used    4525
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.03
_cell_measurement_theta_min      2.95
_cell_volume                     790.57(7)
_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 0.994
_diffrn_measured_fraction_theta_max 0.821
_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  0.0252
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.821
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17402
_diffrn_reflns_point_group_measured_fraction_full 0.889
_diffrn_reflns_point_group_measured_fraction_max 0.652
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.771
_diffrn_reflns_theta_min         2.891
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    16.880
_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    2.638
_exptl_crystal_description       block
_exptl_crystal_F_000             570
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   0.7467
_exptl_transmission_factor_min   0.4050
_refine_diff_density_max         0.974
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.043(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         8282
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0250
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0051P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0430
_refine_ls_wR_factor_ref         0.0455
_reflns_Friedel_coverage         0.589
_reflns_Friedel_fraction_full    0.785
_reflns_Friedel_fraction_max     0.483
_reflns_number_gt                6650
_reflns_number_total             8282
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00446a2.cif
_cod_data_source_block           T1_CCDC6
_cod_database_code               7244852
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H5(0.039) H6(0.043) H3(0.055) H1(0.041) H8(0.065) H2(0.046)
 H7(0.053) H9(0.049) H11(0.045) H15A(0.118) H15B(0.118) H15C(0.118) H16(0.05)
 H12A(0.07) H12B(0.07) H13(0.084) H18(0.125) H20A(0.152) H20B(0.152)
 H20C(0.152) H17A(0.084) H17B(0.084)
 Fixed X: H5(0.212974) H6(0.345809) H3(0.107787) H1(-0.093779) H8(0.672118)
 H2(-0.07088) H7(0.716458) H9(0.477135) H11(0.327781) H15A(0.59745)
 H15B(0.685016) H15C(0.5413) H16(0.230545) H12A(0.03152) H12B(0.081695)
 H13(0.223017) H18(-0.095362) H20A(0.499829) H20B(0.590465) H20C(0.583072)
 H17A(-0.024243) H17B(0.083216)
 Fixed Y: H5(0.257219) H6(0.028977) H3(0.332428) H1(0.601429) H8(-0.214345)
 H2(0.531591) H7(-0.264496) H9(-0.02176) H11(0.077016) H15A(0.318809)
 H15B(0.261471) H15C(0.390378) H16(0.205735) H12A(0.006215) H12B(-0.115114)
 H13(-0.229413) H18(0.185829) H20A(0.49007) H20B(0.366114) H20C(0.337345)
 H17A(0.042083) H17B(-0.049495)
 Fixed Z: H5(0.345427) H6(0.148628) H3(0.609229) H1(0.392292) H8(-0.045831)
 H2(0.550926) H7(0.11574) H9(-0.107967) H11(0.459782) H15A(0.549967)
 H15B(0.652149) H15C(0.642714) H16(0.032405) H12A(0.56078) H12B(0.48286)
 H13(0.634473) H18(-0.203029) H20A(-0.043704) H20B(-0.101758) H20C(0.006632)
 H17A(-0.045331) H17B(-0.112368)
;
_shelx_res_checksum              36277
_olex2_submission_special_instructions 'No special instructions were received'