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_4512184
_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 H4 B F3 O2'
_chemical_formula_sum            'C6 H4 B F3 O2'
_chemical_formula_weight         175.90
_chemical_name_common            'o,o,p-trifluorophenylboronic acid'
_chemical_name_systematic        '2,4,6-trifluorophenylboronic acid'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
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Olex2 1.2-beta
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;
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_cell_length_b                   5.33367(10)
_cell_length_c                   24.2178(4)
_cell_measurement_reflns_used    10240
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.9410
_cell_measurement_theta_min      3.6472
_cell_volume                     646.23(2)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.41 (release 13-09-2010 CrysAlis171 .NET)
(compiled Sep 13 2010,14:28:38)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.41 (release 13-09-2010 CrysAlis171 .NET)
(compiled Sep 13 2010,14:28:38)
;
_computing_data_reduction
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.41 (release 13-09-2010 CrysAlis171 .NET)
(compiled Sep 13 2010,14:28:38)
;
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;
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 13 omega   24.00   51.00   1.0000    1.5000
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 14 omega   27.00   60.00   1.0000    1.5000
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 15 omega -133.00 -108.00   1.0000    1.5000
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 18 omega  118.00  143.00   1.0000    1.5000
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 27 omega -150.00 -125.00   1.0000    4.5000
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 32 omega  -76.00  -50.00   1.0000    4.5000
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 34 omega -135.00  -57.00   1.0000    4.5000
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 40 omega  -91.00  -65.00   1.0000    4.5000
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 42 omega   10.00   85.00   1.0000    4.5000
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 44 omega   62.00  110.00   1.0000    4.5000
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 45 omega   18.00   55.00   1.0000    4.5000
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 46 omega   45.00  100.00   1.0000    4.5000
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 47 omega   87.00  114.00   1.0000    4.5000
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 48 omega   16.00   72.00   1.0000    4.5000
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 49 omega  112.00  147.00   1.0000    4.5000
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 51 omega  120.00  172.00   1.0000    4.5000
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 52 omega   62.00  118.00   1.0000    4.5000
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 53 omega  103.00  157.00   1.0000    4.5000
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 54 omega   60.00   95.00   1.0000    4.5000
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 55 omega   40.00   75.00   1.0000    4.5000
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 56 omega   85.00  161.00   1.0000    4.5000
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 57 omega  116.00  163.00   1.0000    4.5000
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 58 omega   60.00  108.00   1.0000    4.5000
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 59 omega   21.00   71.00   1.0000    4.5000
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 60 omega   32.00   92.00   1.0000    4.5000
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 61 omega  106.00  131.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
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 62 omega   74.00  160.00   1.0000    4.5000
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 63 omega  125.00  166.00   1.0000    4.5000
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 64 omega   68.00   96.00   1.0000    4.5000
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 65 omega   68.00  107.00   1.0000    4.5000
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 66 omega   93.00  147.00   1.0000    4.5000
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 67 omega   60.00  126.00   1.0000    4.5000
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 68 omega   59.00  105.00   1.0000    4.5000
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 69 omega   79.00  134.00   1.0000    4.5000
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 70 omega   26.00  121.00   1.0000    4.5000
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 71 omega  125.00  150.00   1.0000    4.5000
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 72 omega   61.00   88.00   1.0000    4.5000
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 73 omega  123.00  148.00   1.0000    4.5000
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 74 omega  116.00  141.00   1.0000    4.5000
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 75 omega   68.00   93.00   1.0000    4.5000
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 76 omega  112.00  139.00   1.0000    4.5000
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 77 omega   61.00  128.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
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;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
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_diffrn_orient_matrix_UB_33      0.0085176000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
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_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_limit_h_max       5
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_diffrn_reflns_number            12443
_diffrn_reflns_theta_full        67.05
_diffrn_reflns_theta_max         67.05
_diffrn_reflns_theta_min         3.65
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.662
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.41 (release 13-09-2010 CrysAlis171 .NET)
(compiled Sep 13 2010,14:28:38)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         1149
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0443P)^2^+0.3033P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
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_cod_depositor_comments
'Adding full bibliography for 4512180--4512187.cif.'
_cod_database_code               4512184