Soft propargylic deprotonation: designed ligand enables au-catalyzed isomerization of alkynes to 1,3-dienes.
Wang, Zhixun; Wang, Yanzhao; Zhang, Liming; Journal of the American Chemical Society 136 (2014) 8887–8890; doi:10.1021/ja503909c

data_4122053
_publ_section_title
;
 Soft propargylic deprotonation: designed ligand enables au-catalyzed
 isomerization of alkynes to 1,3-dienes.
;
_journal_issue                   25
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8887
_journal_page_last               8890
_journal_paper_doi               10.1021/ja503909c
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C150 H138 Au2 B2 Cl4 F54 N2 O2 P2'
_chemical_formula_weight         3645.92
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 126.8070(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   43.3194(12)
_cell_length_b                   16.5468(4)
_cell_length_c                   26.1510(7)
_cell_measurement_temperature    100(2)
_cell_volume                     15008.3(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa apex'
_diffrn_measurement_method       'omega scan'
_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  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            58187
_diffrn_reflns_theta_full        28.41
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    2.165
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7280
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.961
_refine_diff_density_min         -1.047
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     985
_refine_ls_number_reflns         18802
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0508P)^2^+22.6595P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0928
_reflns_number_gt                15209
_reflns_number_total             18802
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja503909c_si_003.cif
_cod_data_source_block           08292013_2_0m
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4122053--4122054.cif.
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_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4122053