Photo-organocatalytic Enantioselective Perfluoroalkylation of β-Ketoesters.
Woźniak, Łukasz; Murphy, John J.; Melchiorre, Paolo; Journal of the American Chemical Society 137 (2015) 5678–5681; doi:10.1021/jacs.5b03243

data_4123576
_publ_section_title
;
 Photo-organocatalytic Enantioselective Perfluoroalkylation of
 \b-Ketoesters.
;
_journal_issue                   17
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5678
_journal_page_last               5681
_journal_paper_doi               10.1021/jacs.5b03243
_journal_volume                  137
_journal_year                    2015
_chemical_absolute_configuration ad
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_space_group_name_Hall           'P 1'
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_diffrn_measured_fraction_theta_max 0.911
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_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
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_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.911
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_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
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_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_source_type              'Bruker APEX DUO'
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_exptl_absorpt_process_details
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            yellow
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_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.10
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_refine_diff_density_max         0.915
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.000(4)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0285
_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^)+(0.0642P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0869
_reflns_Friedel_coverage         0.245
_reflns_Friedel_fraction_full    0.365
_reflns_Friedel_fraction_max     0.223
_reflns_number_gt                8312
_reflns_number_total             8670
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b03243_si_002.cif
_cod_data_source_block           mo_LW3021_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4123576.cif.
;
_cod_original_sg_symbol_H-M      P1
_cod_original_formula_sum        'C20 H14 Br1 F13 O3'
_cod_database_code               4123576
_shelx_estimated_absorpt_t_min   0.512
_shelx_estimated_absorpt_t_max   0.830
_shelxl_version_number           2014/6
_shelx_res_checksum              22499
_shelx_hkl_checksum              45626