A Dual-Catalysis Anion-Binding Approach to the Kinetic Resolution of Amines: Insights into the Mechanism via a Combined Experimental and Computational Study.
Mittal, Nisha; Lippert, Katharina M.; De, Chandra Kanta; Klauber, Eric G.; Emge, Thomas J.; Schreiner, Peter R.; Seidel, Daniel; Journal of the American Chemical Society 137 (2015) 5748–5758; doi:10.1021/jacs.5b00190

data_4129289
_publ_section_title
;
 A Dual-Catalysis Anion-Binding Approach to the Kinetic Resolution of
 Amines: Insights into the Mechanism via a Combined Experimental and
 Computational Study.
;
_journal_issue                   17
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5748
_journal_page_last               5758
_journal_paper_doi               10.1021/jacs.5b00190
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C24 H19 F12 N3 O S'
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_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_exptl_crystal_colour            colourless
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0750P)^2^+5.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b00190_si_002.cif
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_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
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_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4129289