Highly active phosphite gold(I) catalysts for intramolecular hydroalkoxylation, enyne cyclization and furanyne cyclization
Maria Camila Blanco Jaimes; Frank Rominger; Mariette M. Pereira; Rui M. B. Carrilho; Sonia A. C. Carabineiro; A. Stephen K. Hashmi; Chem.Commun. 50 (2014) 4937–; doi:10.1039/C4CC00839A

data_7112609
_publ_section_title
;
 Highly active phosphite gold(I) catalysts for intramolecular
 hydroalkoxylation, enyne cyclization and furanyne cyclization
;
_journal_name_full               Chem.Commun.
_journal_page_first              4937
_journal_paper_doi               10.1039/C4CC00839A
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C93 H87 Au Cl7 O6 P'
_chemical_formula_weight         1776.71
_chemical_name_common            '1 in manuscript'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 113.621(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.5849(6)
_cell_length_b                   19.9777(8)
_cell_length_c                   16.2382(7)
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.63
_cell_measurement_theta_min      2.46
_cell_volume                     4037.7(3)
_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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       '\f and \w 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  0.0660
_diffrn_reflns_av_sigmaI/netI    0.0953
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            53612
_diffrn_reflns_theta_full        25.14
_diffrn_reflns_theta_max         25.14
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    2.129
_exptl_absorpt_correction_T_max  0.7843
_exptl_absorpt_correction_T_min  0.7407
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. (2008). <i>SADABS</i>. University of G\"ottingen, Germany.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1812
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.893
_refine_diff_density_min         -1.526
_refine_diff_density_rms         0.114
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.013(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     975
_refine_ls_number_reflns         14324
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0594
_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^)+(0.0587P)^2^+5.2400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1291
_refine_ls_wR_factor_ref         0.1438
_reflns_number_gt                11440
_reflns_number_total             14324
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc00839a2.cif
_cod_data_source_block           mcb10
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7112609