Generation of gold carbenes in water: efficient intermolecular trapping of the α-oxo gold carbenoids by indoles and anilines
Li, Long; Shu, Chao; Zhou, Bo; Yu, Yong-Fei; Xiao, Xin-Yu; Ye, Long-Wu; Chemical Science 5 (2014) 4057–; doi:10.1039/C4SC00983E

data_1516597
_publ_section_title
;
 Generation of gold carbenes in water: efficient intermolecular trapping
 of the \a-oxo gold carbenoids by indoles and anilines
;
_journal_issue                   10
_journal_name_full               'Chemical Science'
_journal_page_first              4057
_journal_paper_doi               10.1039/C4SC00983E
_journal_volume                  5
_journal_year                    2014
_chemical_formula_sum            'C30 H25 Br N2 O3 S'
_chemical_formula_weight         573.49
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 84.454(3)
_cell_angle_gamma                69.815(3)
_cell_formula_units_Z            4
_cell_length_a                   10.8564(4)
_cell_length_b                   14.3921(4)
_cell_length_c                   18.5751(6)
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.3066
_cell_measurement_theta_min      3.3026
_cell_volume                     2660.74(16)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0568
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20612
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.30
_exptl_absorpt_coefficient_mu    1.658
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53230
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.983
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         9348
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0715P)^2^+0.2793P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1300
_reflns_number_gt                7394
_reflns_number_total             9348
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4sc00983e2.cif
_cod_data_source_block           p
_cod_depositor_comments
'Adding full bibliography for 1516597--1516598.cif.'
_cod_original_cell_volume        2660.74(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1516597