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_4129290
_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_absolute_configuration ad
_chemical_formula_sum            'C61 H61 F24 N9 O2 S4'
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_cell_volume                     1718.1(8)
_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
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_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_diffrn_reflns_number            11951
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            colourless
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_exptl_crystal_description       needle
_exptl_crystal_F_000             786
_exptl_crystal_size_max          0.39
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
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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^)+(0.0700P)^2^+1.7000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1385
_refine_ls_wR_factor_ref         0.1442
_reflns_number_gt                10457
_reflns_number_total             11951
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b00190_si_003.cif
_cod_data_source_block           chandra_fp1
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' 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      P1
_cod_database_code               4129290