A Au(I)-Precatalyst with a Cyclopropenium Counterion: An Unusual Ion Pair.
Mir, Roya; Dudding, Travis; The Journal of organic chemistry 81 (2016) 2675–2679; doi:10.1021/acs.joc.6b00241

data_4036670
_publ_section_title
;
 A Au(I)-Precatalyst with a Cyclopropenium Counterion: An Unusual Ion
 Pair.
;
_journal_issue                   6
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              2675
_journal_page_last               2679
_journal_paper_doi               10.1021/acs.joc.6b00241
_journal_volume                  81
_journal_year                    2016
_chemical_formula_moiety         'C16 H8 Au N2 O4, C15 H29 N2'
_chemical_formula_sum            'C31 H37 Au N4 O4'
_chemical_formula_weight         726.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 106.1382(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.7379(5)
_cell_length_b                   9.4418(3)
_cell_length_c                   18.8452(6)
_cell_measurement_reflns_used    9977
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.73
_cell_measurement_theta_min      2.39
_cell_volume                     3031.78(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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  0.0363
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            42033
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.171
_diffrn_reflns_theta_min         2.250
_exptl_absorpt_coefficient_mu    4.893
_exptl_absorpt_correction_T_max  0.4046
_exptl_absorpt_correction_T_min  0.1321
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_description       block
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.453
_exptl_crystal_size_mid          0.236
_exptl_crystal_size_min          0.126
_refine_diff_density_max         1.502
_refine_diff_density_min         -1.202
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         5803
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0303
_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^)+(0.0376P)^2^+8.1360P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0827
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4379
_reflns_number_total             5803
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo6b00241_si_001.cif
_cod_data_source_block           RM08729b_0m_a
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4036670
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.215
_shelx_estimated_absorpt_t_max   0.578
_shelx_res_checksum              18741
_shelx_hkl_checksum              76300