Ionization of Gold (gamma-Methoxy)vinyl Complexes Generates Reactive Gold Vinyl Carbene Complexes
Widenhoefer, Ross; Kim, Nana; Chemical Science  (2019) –; doi:10.1039/C9SC01574D

data_1551007
_publ_section_title
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 Ionization of Gold (gamma-Methoxy)vinyl Complexes Generates Reactive Gold
 Vinyl Carbene Complexes
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC01574D
_journal_year                    2019
_chemical_formula_moiety         'C49 H57 Au N3 O2, C F3 O3 S, 0.5(C4 H10 O)'
_chemical_formula_sum            'C52 H62 Au F3 N3 O5.5 S'
_chemical_formula_weight         1103.07
_chemical_name_common            NK-7-165
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc21plt5
_audit_update_record
;
2019-02-16 deposited with the CCDC.    2019-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                101.961(2)
_cell_angle_beta                 107.748(2)
_cell_angle_gamma                90.828(2)
_cell_formula_units_Z            2
_cell_length_a                   13.1945(7)
_cell_length_b                   13.5726(7)
_cell_length_c                   15.1490(8)
_cell_measurement_reflns_used    9832
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      25.6241
_cell_measurement_theta_min      2.2483
_cell_volume                     2518.9(2)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service v2013.12.0.0'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker-Nonius X8 Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            69873
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         1.45
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.022
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'mu calculated'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1122
_exptl_crystal_size_max          0.208
_exptl_crystal_size_mid          0.181
_exptl_crystal_size_min          0.108
_refine_diff_density_max         8.225
_refine_diff_density_min         -2.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     771
_refine_ls_number_reflns         13551
_refine_ls_number_restraints     172
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0464
_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^)+(0.0420P)^2^+12.3098P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1100
_reflns_number_gt                11587
_reflns_number_total             13551
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc01574d2.cif
_cod_data_source_block           rds776
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_formula_sum        'C52 H62 Au F3 N3 O5.50 S'
_cod_database_code               1551007
_shelx_res_checksum              50148