Synthesis, characterization, and biological studies of multidentate gold(i) and gold(iii) NHC complexes.
Bauer, Elisabeth B.; Bernd, Marco A.; Schütz, Max; Oberkofler, Jens; Pöthig, Alexander; Reich, Robert M.; Kühn, Fritz E; Dalton transactions (Cambridge, England : 2003)  (2019) –; doi:10.1039/c9dt03183a

data_7701450
_publ_section_title
;
 Synthesis, characterization, and biological studies of multidentate
 gold(i) and gold(iii) NHC complexes.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/c9dt03183a
_journal_year                    2019
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C64 H48 Au4 N16, 4(C F3 O3 S), 4(C3 H7 N O)'
_chemical_formula_sum            'C80 H76 Au4 F12 N20 O16 S4'
_chemical_formula_weight         2717.73
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2019-07-31 deposited with the CCDC.    2019-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                67.459(2)
_cell_angle_beta                 85.945(2)
_cell_angle_gamma                84.111(2)
_cell_formula_units_Z            1
_cell_length_a                   12.3978(7)
_cell_length_b                   12.7838(7)
_cell_length_c                   16.2846(9)
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.3172
_cell_measurement_theta_min      2.2929
_cell_volume                     2369.8(2)
_computing_cell_refinement       'SAINT (Bruker, 2017)'
_computing_data_collection       'APEX III Control Software (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'
_computing_structure_refinement
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'Helios optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            130457
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    6.356
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.904
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.103
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.039
_refine_diff_density_max         1.857
_refine_diff_density_min         -1.567
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         12237
_refine_ls_number_restraints     733
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[\S^2^(FO^2^)+(0.0322P)^2^+7.7349P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0671
_reflns_number_gt                10218
_reflns_number_total             12237
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c9dt03183a2.cif
_cod_data_source_block           berma17_0m_sq
_cod_database_code               7701450
_shelx_res_checksum              25886
_shelx_fab_checksum              84235