Metal-Free Perfluoroarylation by Visible Light Photoredox Catalysis
Meyer, Andreas U.; Slanina, Tomáš; Yao, Chang-Jiang; König, Burkhard; ACS Catalysis 6 (2016) 369–; doi:10.1021/acscatal.5b02410

data_4513756
_publ_section_title
;
 Metal-Free Perfluoroarylation by Visible Light Photoredox Catalysis
;
_journal_issue                   1
_journal_name_full               'ACS Catalysis'
_journal_page_first              369
_journal_paper_doi               10.1021/acscatal.5b02410
_journal_volume                  6
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C12 H5 F5'
_chemical_formula_sum            'C12 H5 F5'
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_space_group_name_Hall           'C 2c 2'
_space_group_name_H-M_alt        'C 2 2 21'
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
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Olex2 1.2-alpha
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
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_diffrn_ambient_environment      N~2~
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  1 omega  -70.00  -33.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
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  2 omega   56.00  108.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
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  3 omega   15.00   53.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
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  4 omega   29.00   67.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -30.0000 -120.0000 38

  5 omega   38.00   68.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -30.0000 -180.0000 30

  6 omega   87.00  126.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
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  7 omega   38.00  119.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
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  8 omega   36.00   90.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
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  9 omega  -67.00   35.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8939   37.0000  120.0000 102

 10 omega    7.00  120.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
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 11 omega   73.00  158.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
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 12 omega   73.00  158.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   77.0000  120.0000 85

 13 omega   32.00   77.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -45.0000    0.0000 45

 14 omega   29.00   69.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -30.0000   60.0000 40

 15 omega  -98.00   -2.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8939  125.0000 -150.0000 96

 16 omega   11.00  115.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.8939   57.0000   90.0000 104

 17 omega   76.00  158.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   30.0000  -90.0000 82

 18 omega   23.00  109.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -94.0000   30.0000 86

 19 omega   29.00   69.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -30.0000   90.0000 40

 20 omega   79.00  158.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   45.0000   90.0000 79

 21 omega -120.00   -7.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8939  -77.0000 -120.0000 113

 22 omega -120.00   -7.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8939  -77.0000  -30.0000 113

 23 omega   77.00  158.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   61.0000 -180.0000 81

 24 omega   73.00  158.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   77.0000   30.0000 85

 25 omega   28.00  141.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -77.0000 -120.0000 113

 26 omega   77.00  158.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   61.0000  -60.0000 81

 27 omega -120.00   -7.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8939  -77.0000 -180.0000 113

 28 omega    2.00   98.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.8939 -125.0000 -150.0000 96

 29 omega   33.00   58.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -61.0000   60.0000 25
;
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
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 Flack x determined using 363 quotients [(I+)-(I-)]/[(I+)+(I-)]
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
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'w=1/[\s^2^(Fo^2^)+(0.0438P)^2^+0.2444P] where P=(Fo^2^+2Fc^2^)/3'
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_cod_data_source_file            cs5b02410_si_002.cif
_cod_data_source_block           o035_a
_cod_depositor_comments
'Adding full bibliography for 4513753--4513756.cif.'
_cod_database_code               4513756
_chemical_oxdiff_formula         'C12 H5 F5'
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Others
 Fixed U12: F5(0) C2(0) C3(0) C21(0) C23(0)
 Fixed U23: F5(0) C2(0) C3(0) C21(0) C23(0)
 Fixed X: F5(0.5) C2(0.5) C3(0.5) C21(0.5) C23(0.5) H23(0.5)
 Fixed Z: F5(0.25) C2(0.25) C3(0.25) C21(0.25) C23(0.25) H23(0.25)
;
_shelx_res_checksum              75749
_shelx_hkl_checksum              41126
_shelx_shelxl_version_number     2014/7
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems 700'
_olex2_submission_special_instructions 'No special instructions were received'