Cobalt-Catalyzed Asymmetric Hydrogenation of α, β-Unsaturated Carboxylic Acids by Homolytic H2 Cleavage.
Zhong, Hongyu; Shevlin, Michael; Chirik, Paul J.; Journal of the American Chemical Society  (2020) –; doi:10.1021/jacs.9b13876

data_4134308
_publ_section_title
;
 Cobalt-Catalyzed Asymmetric Hydrogenation of \a, \b-Unsaturated
 Carboxylic Acids by Homolytic H2 Cleavage.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b13876
_journal_year                    2020
_chemical_absolute_configuration rm
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2018-03-03 # Formatted by publCIF
;
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_exptl_absorpt_process_details   'TWINABS BRUKER AXS'
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_exptl_crystal_density_diffrn    1.271
_exptl_crystal_description       plate
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_exptl_crystal_size_max          0.296
_exptl_crystal_size_mid          0.198
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_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details
;
 Flack x determined using 3937 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.017(6)
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_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0245P)^2^+2.2984P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0888
_reflns_Friedel_coverage         0.920
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                9812
_reflns_number_total             12188
_reflns_threshold_expression     'I > 2\s(I)'
_publcif_datablock.id            {b6e2a9ff-83fa-418f-929e-635f88a1f650}
_publcif_info_exptl_table_max_cols 4
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_cod_data_source_file            ja9b13876_si_002.cif
_cod_data_source_block           BenzPCoCOD
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4134308
_shelx_estimated_absorpt_t_min   0.782
_shelx_estimated_absorpt_t_max   0.859
_shelxl_version_number           2014-3
_shelx_res_checksum              85490
_shelx_hkl_checksum              96753
_publcif_funding_html
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;