2,2-Difluoro-3-(4-fluorophenyl)-2<i>H</i>-benzo[<i>e</i>][1,3,2]oxazaborinin-3-ium-2-uide
Dziuk, Błażej; Ośmiałowski, Borys; Zakrzewska, Anna; Ejsmont, Krzysztof; Zarychta, Bartosz; IUCrData 2 (2017) x171109–; doi:10.1107/S2414314617011099

data_1546747
_publ_section_title
;
 2,2-Difluoro-3-(4-fluorophenyl)-2<i>H</i>-benzo[<i>e</i>][1,3,2]oxazaborinin-3-ium-2-uide
;
_journal_coeditor_code           BT4059
_journal_issue                   8
_journal_name_full               IUCrData
_journal_page_first              x171109
_journal_paper_doi               10.1107/S2414314617011099
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C13 H9 B F3 N O'
_chemical_formula_moiety         'C13 H9 B F3 N O'
_chemical_formula_sum            'C13 H9 B F3 N O'
_chemical_formula_weight         263.02
_chemical_name_systematic
2,2-Difluoro-3-(4-fluorophenyl)-2<i>H</i>-benzo[<i>e</i>][1,3,2]oxazaborinin-3-ium-2-uide
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 120.523(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.4374(9)
_cell_length_b                   6.2657(2)
_cell_length_c                   12.5689(6)
_cell_measurement_reflns_used    3617
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      25.996
_cell_measurement_theta_min      3.556
_cell_volume                     1115.11(12)
_computing_cell_refinement
;
CrysAlisCCD (Oxford Diffraction, 2008)
;
_computing_data_collection
;
CrysAlisCCD (Oxford Diffraction, 2008)
;
_computing_data_reduction
;
CrysAlisCCD (Oxford Diffraction, 2008)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean '1024 x 1024 with blocks 2 x 2'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0123
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3617
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_min         3.556
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.155
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 822 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.4(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2009
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0270
_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^)+(0.0483P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0681
_reflns_number_gt                1893
_reflns_number_total             2009
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt4059sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1115.11(11)
_cod_database_code               1546747
_cod_database_fobs_code          1546747
_shelx_hkl_checksum              36723
_shelx_res_checksum              42870
_shelxl_version_number           .2013