(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_7044179
_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_sum            'C30 H32 Au N3'
_chemical_formula_weight         631.55
_chemical_name_systematic        Complex11a
_chemical_properties_physical    ', Light-sensitive'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-03-03T17:33:44-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2017-07-11 deposited with the CCDC.
2017-09-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.999(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.8481(4)
_cell_length_b                   6.8636(2)
_cell_length_c                   24.2184(7)
_cell_measurement_reflns_used    9095
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.529
_cell_measurement_theta_min      2.579
_cell_volume                     2519.26(13)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0376042
_diffrn_orient_matrix_UB_12      0.0269536
_diffrn_orient_matrix_UB_13      -0.0084808
_diffrn_orient_matrix_UB_21      -0.011889
_diffrn_orient_matrix_UB_22      -0.0685154
_diffrn_orient_matrix_UB_23      -0.0229005
_diffrn_orient_matrix_UB_31      -0.0251851
_diffrn_orient_matrix_UB_32      0.0724928
_diffrn_orient_matrix_UB_33      -0.0184985
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_unetI/netI     0.0726
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            16884
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         2.688
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.863
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.93512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_description       plate
_exptl_crystal_F_000             1248
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2'
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.389
_refine_diff_density_min         -1.236
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         5716
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0287P)^2^+0.9760P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.078
_reflns_Friedel_coverage         0
_reflns_number_gt                4521
_reflns_number_total             5716
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02804k2.cif
_cod_data_source_block           shelx11a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7044179