5-Fluoro-1,3-dihydro-2,1-benzoxaborol-1-ol
Madura, Izabela D.; Adamczyk-Woźniak, Agnieszka; Jakubczyk, Michał; Sporzyński, Andrzej; Acta Crystallographica Section E 67 (2011) o414–o415; doi:10.1107/S1600536811001632

data_2229041
_publ_section_title
;
 5-Fluoro-1,3-dihydro-2,1-benzoxaborol-1-ol
;
_journal_coeditor_code           FJ2381
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o414
_journal_page_last               o415
_journal_paper_doi               10.1107/S1600536811001632
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C7 H6 B F O2'
_chemical_formula_moiety         'C7 H6 B F O2'
_chemical_formula_sum            'C7 H6 B F O2'
_chemical_formula_weight         151.93
_chemical_melting_point          408
_chemical_name_common            p-fluorbenzoxaborole
_chemical_name_systematic
;
5-Fluoro-1,3-dihydro-2,1-benzoxaborol-1-ol
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
<i>OLEX2</i> (Dolomanov et al., 2009)
;
_cell_angle_alpha                98.068(7)
_cell_angle_beta                 91.564(7)
_cell_angle_gamma                100.473(7)
_cell_formula_units_Z            2
_cell_length_a                   3.8799(3)
_cell_length_b                   6.3077(5)
_cell_length_c                   14.0735(12)
_cell_measurement_reflns_used    3116
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      67.0483
_cell_measurement_theta_min      3.1736
_cell_volume                     334.84(5)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009), <i>PLATON</i> (Spek,
2009) and
<i>publCIF</i> (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 10.3347
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Oxford Diffraction Gemini A Ultra'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0157
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3451
_diffrn_reflns_theta_full        67.16
_diffrn_reflns_theta_max         67.0483
_diffrn_reflns_theta_min         3.1736
_exptl_absorpt_coefficient_mu    1.064
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             156
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.180
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       0.046(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         1193
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0322
_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^)+(0.0511P)^2^+0.1152P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0884
_reflns_number_gt                1147
_reflns_number_total             1193
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2381.cif
_cod_data_source_block           I
_cod_database_code               2229041
_cod_database_fobs_code          2229041