Cationic Multidentate Halogen-Bond Donors in Halide Abstraction Organocatalysis: Catalyst Optimization by Preorganization.
Jungbauer, Stefan H.; Huber, Stefan M.; Journal of the American Chemical Society 137 (2015) 12110–12120; doi:10.1021/jacs.5b07863

data_4124461
_publ_section_title
;
 Cationic Multidentate Halogen-Bond Donors in Halide Abstraction
 Organocatalysis: Catalyst Optimization by Preorganization.
;
_journal_issue                   37
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12110
_journal_page_last               12120
_journal_paper_doi               10.1021/jacs.5b07863
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C29 H23 F9 I2 N6 O6 S2'
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_chemical_name_systematic
;
 ?
;
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_cell_measurement_temperature    293(2)
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.912
_diffrn_measured_fraction_theta_max 0.912
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_theta_full        28.15
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_exptl_absorpt_coefficient_mu    1.841
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_exptl_crystal_density_method    'not measured'
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'calc w=1/[\s^2^(Fo^2^)+(0.1204P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_data_source_file            ja5b07863_si_003.cif
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_cod_depositor_comments
'Adding full bibliography for 4124460--4124462.cif.'
_cod_original_cell_volume        1917.7(4)
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