(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_7044180
_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            'C37 H44 Au F6 N4 O2 Sb'
_chemical_formula_weight         1009.48
_chemical_name_systematic        Complex6
_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             2017-03-07T15:33:12-00:00
_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                 113.013(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.8919(3)
_cell_length_b                   10.15450(10)
_cell_length_c                   20.9719(4)
_cell_measurement_reflns_used    19617
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.535
_cell_measurement_theta_min      2.174
_cell_volume                     3703.02(11)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_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      0.0337706
_diffrn_orient_matrix_UB_12      0.0122528
_diffrn_orient_matrix_UB_13      0.0299048
_diffrn_orient_matrix_UB_21      0.019557
_diffrn_orient_matrix_UB_22      -0.0499115
_diffrn_orient_matrix_UB_23      -0.0103527
_diffrn_orient_matrix_UB_31      0.0118807
_diffrn_orient_matrix_UB_32      0.0473001
_diffrn_orient_matrix_UB_33      -0.0186696
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            27328
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         1.858
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.756
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.85027
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_description       block
_exptl_crystal_F_000             1976
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2, Hexane'
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.857
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         8448
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0243
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0212P)^2^+4.0555P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.05
_refine_ls_wR_factor_ref         0.052
_reflns_Friedel_coverage         0
_reflns_number_gt                7550
_reflns_number_total             8448
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02804k2.cif
_cod_data_source_block           shelx6
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7044180
_shelx_estimated_absorpt_t_min   0.702
_shelx_estimated_absorpt_t_max   0.797