1,3-Dipolar Cycloaddition of Nitrones to Gold(III)-Bound Isocyanides
Anisimova, Tatyana B.; Kinzhalov, Mikhail A.; Kuznetsov, Maxim L.; Guedes da Silva, M. Fátima C.; Zolotarev, Andrey A.; Kukushkin, Vadim Yu.; Pombeiro, Armando J. L.; Luzyanin, Konstantin V.; Organometallics 35 (2016) 3569–; doi:10.1021/acs.organomet.6b00635

data_4089021
_publ_section_title
;
 1,3-Dipolar Cycloaddition of Nitrones to Gold(III)-Bound Isocyanides
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              3569
_journal_paper_doi               10.1021/acs.organomet.6b00635
_journal_volume                  35
_journal_year                    2016
_chemical_formula_moiety         'C13 H21 Au Cl2 N2 O'
_chemical_formula_sum            'C13 H21 Au Cl2 N2 O'
_chemical_formula_weight         489.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 98.846(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6932(8)
_cell_length_b                   9.4828(8)
_cell_length_c                   16.5854(7)
_cell_measurement_reflns_used    2358
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.59
_cell_measurement_theta_min      2.48
_cell_volume                     1972.6(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0690
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9842
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         26.019
_diffrn_reflns_theta_min         2.481
_exptl_absorpt_coefficient_mu    7.724
_exptl_absorpt_correction_T_max  0.322
_exptl_absorpt_correction_T_min  0.237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_description       prism
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.196
_exptl_crystal_size_mid          0.184
_exptl_crystal_size_min          0.148
_refine_diff_density_max         1.224
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3883
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0866P)^2^+2.4532P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1329
_refine_ls_wR_factor_ref         0.1479
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2608
_reflns_number_total             3883
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om6b00635_si_002.cif
_cod_data_source_block           Compound9
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4089021
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.313
_shelx_estimated_absorpt_t_max   0.394
_shelx_res_checksum              50603
_shelx_hkl_checksum              39236
_shelx_fab_checksum              87732