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_7701447
_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         'C16 H16 Au N8, 2(F6 P), Cl'
_chemical_formula_sum            'C16 H16 Au Cl F12 N8 P2'
_chemical_formula_weight         842.73
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                90
_cell_angle_beta                 115.066(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.1411(12)
_cell_length_b                   12.4837(13)
_cell_length_c                   13.0934(14)
_cell_measurement_reflns_used    8945
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.7228
_cell_measurement_theta_min      2.5952
_cell_volume                     1649.6(3)
_computing_cell_refinement       'SAINT (Bruker, 2015)'
_computing_data_collection       'APEX III Control Software (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2015)'
_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    'SHELXS97 (Sheldrick, 1997)'
_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         'IMS microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0946
_diffrn_reflns_av_unetI/netI     0.0659
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_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            23690
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    4.724
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4262
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5, Bruker, 2014'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.419
_exptl_crystal_size_mid          0.296
_exptl_crystal_size_min          0.194
_refine_diff_density_max         2.744
_refine_diff_density_min         -1.013
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         3161
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[\S^2^(FO^2^)+(0.0428P)^2^+8.9041P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1040
_reflns_number_gt                2559
_reflns_number_total             3161
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c9dt03183a2.cif
_cod_data_source_block           zg_59_sq
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7701447
_shelx_res_checksum              59398
_shelx_fab_checksum              61579