(<i>E</i>)-6-(4-Chlorophenyl)-4-[(2-cyano-3-phenylallyl)sulfanyl]-2,2-difluoro-3-phenyl-1,3,2-oxazaborinin-3-ium-2-uide
Li, Ming; Wang, Shu-Wen; Wen, Li-Rong; Acta Crystallographica Section E 69 (2013) o648–; doi:10.1107/S1600536813007800

data_2237789
_publ_section_title
;
 (<i>E</i>)-6-(4-Chlorophenyl)-4-[(2-cyano-3-phenylallyl)sulfanyl]-2,2-difluoro-3-phenyl-1,3,2-oxazaborinin-3-ium-2-uide
;
_journal_coeditor_code           CV5394
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o648
_journal_paper_doi               10.1107/S1600536813007800
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C25 H18 B Cl F2 N2 O S'
_chemical_formula_moiety         'C25 H18 B Cl F2 N2 O S'
_chemical_formula_sum            'C25 H18 B Cl F2 N2 O S'
_chemical_formula_weight         478.73
_chemical_name_systematic
(<i>E</i>)-6-(4-Chlorophenyl)-4-[(2-cyano-3-phenylallyl)sulfanyl]-2,2-difluoro-3-phenyl-1,3,2-oxazaborinin-3-ium-2-uide
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.71(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6996(19)
_cell_length_b                   16.290(3)
_cell_length_c                   14.168(3)
_cell_measurement_reflns_used    7694
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4815
_cell_measurement_theta_min      1.4541
_cell_volume                     2212.8(8)
_computing_cell_refinement
'<i>CrystalClear-SM Expert</i> (Rigaku/MSC, 2008)'
_computing_data_collection
'<i>CrystalClear-SM Expert</i> (Rigaku/MSC, 2008)'
_computing_data_reduction
'<i>CrystalClear-SM Expert</i> (Rigaku/MSC, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Rigaku MM007HF diffractometer with Saturn724+ CCD'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_sigmaI/netI    0.0491
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15558
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.305
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(<i>CrystalClear-SM Expert</i>; Rigaku/MSC, 2008)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5081
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.180
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0312P)^2^+1.2135P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1202
_reflns_number_gt                4491
_reflns_number_total             5081
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv5394.cif
_cod_data_source_block           I
_cod_original_cell_volume        2212.9(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2237789
_cod_database_fobs_code          2237789