Hydrogen-Bonded Dimeric Synthon of Fluoro-Substituted Phenylboronic Acids versus Supramolecular Organization in Crystals
Madura, Izabela D.; Czerwińska, Karolina; Sołdańska, Dominika; Crystal Growth & Design 14 (2014) 5912–; doi:10.1021/cg501132d

data_4512187
_publ_section_title
;
 Hydrogen-Bonded Dimeric Synthon of Fluoro-Substituted Phenylboronic Acids
 versus Supramolecular Organization in Crystals
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5912
_journal_paper_doi               10.1021/cg501132d
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C6 H5 B F2 O2'
_chemical_formula_sum            'C6 H5 B F2 O2'
_chemical_formula_weight         157.91
_chemical_name_systematic        '2,4-difluorophenylboronic acid'
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
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omega____ theta____ kappa____ phi______ frames
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  2 omega  -33.00   71.00   1.0000    4.0000
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  3 omega   15.00  117.00   1.0000    4.0000
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  4 omega  -35.00   68.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
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  5 omega -130.00  -29.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
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  6 omega    9.00  133.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000 -152.7360 124

  7 omega    8.00  131.00   1.0000   15.0000
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  8 omega   15.00  127.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
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  9 omega   60.00  172.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000   90.0000 112

 10 omega   19.00   77.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000 -180.0000 58

 11 omega   16.00   69.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000  -30.0000 53

 12 omega   35.00  153.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -15.0000 -180.0000 118

 13 omega    8.00  131.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -88.0000  -79.5066 123

 14 omega   15.00  127.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000  -30.0000 112

 15 omega   10.00   84.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000  120.0000 74

 16 omega   19.00   96.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -125.0000 -150.0000 77

 17 omega   35.00  153.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -15.0000 -180.0000 118

 18 omega   43.00   83.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000 -120.0000 40

 19 omega   20.00   45.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -125.0000   60.0000 25

 20 omega   32.00   59.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000 -120.0000 27

 21 omega   87.00  124.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
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 22 omega  100.00  127.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000  100.2264 27

 23 omega   68.00  152.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000    0.0000 84

 24 omega   39.00   89.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -56.0000 -110.7237 50

 25 omega   21.00   56.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000   30.0000 35

 26 omega  110.00  137.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   61.0000   30.0000 27

 27 omega   76.00  103.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000 -180.0000 27

 28 omega   79.00  126.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000   90.0000 47

 29 omega   11.00   54.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000  100.2264 43
;
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CrysAlisPro, Agilent Technologies,
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Empirical absorption correction using spherical harmonics,
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 w=1/[\s^2^(Fo^2^)+(0.0482P)^2^+0.3512P]
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