Addition of N-nucleophiles to gold(iii)-bound isocyanides leading to short-lived gold(iii) acyclic diaminocarbene complexes
Anisimova, Tatyana B.; Kinzhalov, Mikhail A.; Guedes da Silva, M. Fátima C.; Novikov, Alexander S.; Kukushkin, Vadim Yu.; Pombeiro, Armando J. L.; Luzyanin, Konstantin V.; New J. Chem. 41 (2017) 3246–; doi:10.1039/C7NJ00529F

data_7056090
_publ_section_title
;
 Addition of N-nucleophiles to gold(iii)-bound isocyanides leading to
 short-lived gold(iii) acyclic diaminocarbene complexes
;
_journal_issue                   9
_journal_name_full               'New J. Chem.'
_journal_page_first              3246
_journal_paper_doi               10.1039/C7NJ00529F
_journal_volume                  41
_journal_year                    2017
_chemical_absolute_configuration unk
_chemical_formula_moiety         '2(C8 H12 N), Au Cl4, Cl'
_chemical_formula_sum            'C16 H24 Au Cl5 N2'
_chemical_formula_weight         618.59
_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_Hall           'C 2c 2'
_space_group_name_H-M_alt        'C 2 2 21'
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-03-30 deposited with the CCDC.
2017-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.9036(5)
_cell_length_b                   21.1337(13)
_cell_length_c                   26.6726(16)
_cell_measurement_reflns_used    3690
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.57
_cell_measurement_theta_min      2.48
_cell_volume                     5018.9(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Mercury CSD 3.5.1'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_av_unetI/netI     0.0881
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            16434
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.356
_diffrn_reflns_theta_min         2.459
_exptl_absorpt_coefficient_mu    6.396
_exptl_absorpt_correction_T_max  0.581
_exptl_absorpt_correction_T_min  0.490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_description       plate
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.203
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.087
_refine_diff_density_max         0.832
_refine_diff_density_min         -1.175
_refine_diff_density_rms         0.138
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         5012
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+1.7987P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1420
_reflns_Friedel_coverage         0.811
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                3613
_reflns_number_total             5012
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj00529f2.cif
_cod_data_source_block           ATP193
_cod_depositor_comments
'Adding full bibliography for 7056089--7056091.cif.'
_cod_database_code               7056090
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.357
_shelx_estimated_absorpt_t_max   0.606
_shelx_res_checksum              39117
_shelx_fab_checksum              12434