(C^Npz^C)AuIII complexes of acyclic carbene ligands: synthesis and anticancer properties
Williams, Morwen; Green, Adam I.; Fernandez-Cestau, Julio; Hughes, David L.; O'Connell, Maria Anne; Searcey, Mark; Bertrand, Benoît; Bochmann, Manfred; Dalton Trans.  (2017) –; doi:10.1039/C7DT02804K

data_7044182
_publ_section_title
;
 (C^Npz^C)AuIII complexes of acyclic carbene ligands: synthesis and
 anticancer properties
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02804K
_journal_year                    2017
_chemical_formula_moiety         'C43 H51 N4 AU1, Sb F6, 1.5(C7 H8)'
_chemical_formula_structural
;
Au {2,6-(4'tBu-C6H3)2-pyrazine} (C{NH-(2,6-Me2-C6H3)}-NH-adamantyl)],-
 SbF6, 1.5(toluene)'
;
_chemical_formula_sum            'C53.5 H64 Au F6 N4 Sb'
_chemical_formula_weight         1195.80
_chemical_name_systematic        Complex5
_chemical_properties_physical    ', Light-sensitive'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-07-11 deposited with the CCDC.
2017-09-11 downloaded from the CCDC.
;
_cell_angle_alpha                91.594(3)
_cell_angle_beta                 96.892(3)
_cell_angle_gamma                94.373(3)
_cell_formula_units_Z            2
_cell_length_a                   10.7883(4)
_cell_length_b                   13.0714(4)
_cell_length_c                   17.9344(7)
_cell_measurement_reflns_used    5137
_cell_measurement_temperature    141(2)
_cell_measurement_theta_max      24.6570
_cell_measurement_theta_min      3.2390
_cell_volume                     2501.75(16)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies, Version 1.171.37.35 
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies, Version 1.171.37.35 
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies, Version 1.171.37.35
;
_computing_molecular_graphics    'ORTEP (Johnson, 1976 and Farrugia, 2012)'
_computing_publication_material
'SHELXL-2014/7 (Sheldrick, 2015) and WINGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      140(1)
_diffrn_detector_area_resol_mean 16.0050
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3/Sapphire3 CCD'
_diffrn_measurement_method       'Thin slice \f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1823
_diffrn_reflns_av_unetI/netI     0.2062
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34511
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         3.532
_exptl_absorpt_coefficient_mu    3.531
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 CrysAlisPro, Agilent Technologies, Version 1.171.37.35 
 Empirical absorption correction using spherical harmonics,
  implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_description       'square plate'
_exptl_crystal_F_000             1194
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Toluene'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.035
_refine_diff_density_max         2.371
_refine_diff_density_min         -1.800
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         8786
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.934
_refine_ls_R_factor_all          0.1353
_refine_ls_R_factor_gt           0.0789
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0223P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1494
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5286
_reflns_number_total             8786
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02804k2.cif
_cod_data_source_block           shelx
_cod_original_formula_sum        'C53.50 H64 Au F6 N4 Sb'
_cod_database_code               7044182
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              88016