(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_7044183
_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         'C33 H36 Au N3 O'
_chemical_formula_structural
'Au {2,6-(4'tBu-C6H3)2-Pyrazine} {C(O)NH-(2,6-Me2-C6H3)}'
_chemical_formula_sum            'C33 H36 Au N3 O'
_chemical_formula_weight         687.61
_chemical_name_systematic        Complex3
_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     direct
_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                86.993(2)
_cell_angle_beta                 77.343(2)
_cell_angle_gamma                73.665(2)
_cell_formula_units_Z            2
_cell_length_a                   7.6774(2)
_cell_length_b                   13.1630(4)
_cell_length_c                   14.8200(3)
_cell_measurement_reflns_used    14604
_cell_measurement_temperature    140(1)
_cell_measurement_theta_max      32.5060
_cell_measurement_theta_min      3.5080
_cell_volume                     1402.23(7)
_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 0.998
_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  0.0262
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28593
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_min         3.533
_exptl_absorpt_coefficient_mu    5.276
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59499
_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            'pale yellow'
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_description       'square prism'
_exptl_crystal_F_000             684
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2, Petrol '
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.035
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         8175
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_gt           0.0178
_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^)+(0.0170P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0375
_refine_ls_wR_factor_ref         0.0384
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7525
_reflns_number_total             8175
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02804k2.cif
_cod_data_source_block           benoit5a
_cod_database_code               7044183
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              96441