Tracking gold acetylides in gold(i)-catalyzed cycloisomerization reactions of enynes
Simonneau, Antoine; Jaroschik, Florian; Lesage, Denis; Karanik, Magdalena; Guillot, Régis; Malacria, Max; Tabet, Jean-Claude; Goddard, Jean-Philippe; Fensterbank, Louis; Gandon, Vincent; Gimbert, Yves; Chemical Science 2 (2011) 2417–; doi:10.1039/c1sc00478f

data_1515525
_publ_section_title
;
 Tracking gold acetylides in gold(i)-catalyzed cycloisomerization
 reactions of enynes
;
_journal_issue                   12
_journal_name_full               'Chemical Science'
_journal_page_first              2417
_journal_paper_doi               10.1039/c1sc00478f
_journal_volume                  2
_journal_year                    2011
_chemical_formula_moiety         'C29 H32 Au O2 P'
_chemical_formula_sum            'C29 H32 Au O2 P'
_chemical_formula_weight         640.48
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.997(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.9075(12)
_cell_length_b                   9.8602(7)
_cell_length_c                   17.2281(12)
_cell_measurement_reflns_used    9737
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      38.86
_cell_measurement_theta_min      2.44
_cell_volume                     2623.9(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.859
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            42406
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         39.21
_diffrn_reflns_theta_min         2.38
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'kappa X8 APEX II Bruker ICMMO'
_exptl_absorpt_coefficient_mu    5.691
_exptl_absorpt_correction_T_max  0.651
_exptl_absorpt_correction_T_min  0.324
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.080
_refine_diff_density_max         2.055
_refine_diff_density_min         -1.975
_refine_diff_density_rms         0.364
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         13296
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0631
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0955P)^2^+49.7274P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1754
_refine_ls_wR_factor_ref         0.2057
_reflns_number_gt                10968
_reflns_number_total             13296
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1sc00478f.txt
_cod_data_source_block           1084GuillotICMMO
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1515525