Remarkable anion effects uncovered in the development of a Au(III)-catalyzed tandem nucleophilic substitution-1,5-enyne cycloisomerization process.
Reeds, Jonathan P; Whitwood, Adrian C; Healy, Mark P; Fairlamb, Ian J S; Chemical communications (Cambridge, England) 46 (2010) 2046–2048; doi:10.1039/b925919h

data_7105345
_publ_section_title
;
 Remarkable anion effects uncovered in the development of a
 Au(III)-catalyzed tandem nucleophilic substitution-1,5-enyne
 cycloisomerization process.
;
_journal_issue                   12
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2046
_journal_page_last               2048
_journal_paper_doi               10.1039/b925919h
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C17 H24 Au Br2 F4 N3 O2'
_chemical_formula_sum            'C17 H24 Au Br2 F4 N3 O2'
_chemical_formula_weight         735.18
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.5158(18)
_cell_length_b                   18.242(2)
_cell_length_c                   18.874(2)
_cell_measurement_reflns_used    8171
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      29.99
_cell_measurement_theta_min      2.16
_cell_volume                     4653.5(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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, 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            66257
_diffrn_reflns_theta_full        30.06
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    9.806
_exptl_absorpt_correction_T_max  0.279
_exptl_absorpt_correction_T_min  0.058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.10; (Sheldrick)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.099
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       shard
_exptl_crystal_F_000             2784
_exptl_crystal_size_max          0.44
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_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.345
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_refine_ls_number_reflns         6784
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_refine_ls_R_factor_all          0.0502
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_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^)+(0.0000P)^2^+56.3101P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1011
_reflns_number_gt                5982
_reflns_number_total             6784
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b925919h.txt
_cod_data_source_block           ijf0917m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4653.7(10)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7105345