Isocyanide insertion into Au-H bonds: first gold iminoformyl complexes.
Fernandez-Cestau, Julio; Rocchigiani, Luca; Pintus, Anna; Rama, Raquel J.; Budzelaar, Peter H. M.; Bochmann, Manfred; Chemical communications (Cambridge, England) 54 (2018) 11447–11450; doi:10.1039/c8cc06409a

data_7122362
_publ_section_title
;
 Isocyanide insertion into Au-H bonds: first gold iminoformyl complexes.
;
_journal_issue                   81
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11447
_journal_page_last               11450
_journal_paper_doi               10.1039/c8cc06409a
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C82 H106 Au2 N4 O5'
_chemical_formula_weight         1621.63
_chemical_name_systematic        'gold3 iminoformyl'
_chemical_properties_physical    Photo-sensitive
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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   geom
_audit_creation_date             2018-01-16T13:07:25-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2018-08-06 deposited with the CCDC.
2018-09-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.790(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7382(4)
_cell_length_b                   33.2731(8)
_cell_length_c                   18.3424(5)
_cell_measurement_reflns_used    36233
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      32.596
_cell_measurement_theta_min      3.282
_cell_volume                     7838.6(4)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.005
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0172192
_diffrn_orient_matrix_UB_12      -0.0144146
_diffrn_orient_matrix_UB_13      -0.0304018
_diffrn_orient_matrix_UB_21      -0.0242489
_diffrn_orient_matrix_UB_22      0.0154555
_diffrn_orient_matrix_UB_23      -0.0269508
_diffrn_orient_matrix_UB_31      0.0465483
_diffrn_orient_matrix_UB_32      0.002739
_diffrn_orient_matrix_UB_33      -0.0078316
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_unetI/netI     0.1043
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            132462
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         2.93
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.789
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.37966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_description       block
_exptl_crystal_F_000             3296
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         3.764
_refine_diff_density_min         -2.494
_refine_diff_density_rms         0.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.332
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     859
_refine_ls_number_reflns         17260
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.331
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.067
_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^)+(0.0064P)^2^+98.1707P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1327
_refine_ls_wR_factor_ref         0.137
_reflns_Friedel_coverage         0
_reflns_number_gt                15150
_reflns_number_total             17260
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc06409a3.cif
_cod_data_source_block           exp_629
_cod_depositor_comments          'Adding full bibliography for 7122362.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7122362
_shelx_estimated_absorpt_t_min   0.253
_shelx_estimated_absorpt_t_max   0.518