10-{4-[(2-Hydroxybenzylidene)amino]phenyl}-5,5-difluoro-1,3,7,9-tetramethyl-5<i>H</i>-dipyrrolo[1,2-<i>c</i>:2',1'-<i>f</i>][1,3,2]diazaborinin-4-ium-5-uide
Li, Zhensheng; Acta Crystallographica Section E 69 (2013) o1072–; doi:10.1107/S1600536813015523

data_2238305
_publ_section_title
;
 10-{4-[(2-Hydroxybenzylidene)amino]phenyl}-5,5-difluoro-1,3,7,9-tetramethyl-5<i>H</i>-dipyrrolo[1,2-<i>c</i>:2',1'-<i>f</i>][1,3,2]diazaborinin-4-ium-5-uide
;
_journal_coeditor_code           ZS2263
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1072
_journal_paper_doi               10.1107/S1600536813015523
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C26 H24 B F2 N3 O'
_chemical_formula_moiety         'C26 H24 B F2 N3 O'
_chemical_formula_sum            'C26 H24 B F2 N3 O'
_chemical_formula_weight         443.29
_chemical_name_systematic
10-{4-[(2-Hydroxybenzylidene)amino]phenyl}-5,5-difluoro-1,3,7,9-tetramethyl-5<i>H</i>-dipyrrolo[1,2-<i>c</i>:2',1'-<i>f</i>][1,3,2]diazaborinin-4-ium-5-uide
_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           SHELXL-97
_cell_angle_alpha                110.258(9)
_cell_angle_beta                 90.952(6)
_cell_angle_gamma                108.408(7)
_cell_formula_units_Z            2
_cell_length_a                   8.8920(15)
_cell_length_b                   10.7480(17)
_cell_length_c                   12.9230(18)
_cell_measurement_reflns_used    3734
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.90
_cell_measurement_theta_min      1.70
_cell_volume                     1088.3(3)
_computing_cell_refinement       '<i>CrystalClear-SM Expert</i> (Rigaku, 2009)'
_computing_data_collection       '<i>CrystalClear-SM Expert</i> (Rigaku, 2009)'
_computing_data_reduction        '<i>CrystalClear-SM Expert</i> (Rigaku, 2009)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'CrystalStructure (Rigaku, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.222
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_sigmaI/netI    0.1060
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12167
_diffrn_reflns_theta_full        28.01
_diffrn_reflns_theta_max         28.01
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.9832
_exptl_absorpt_correction_T_min  0.9776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.435
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         5171
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0709
_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^)+(0.1035P)^2^+0.5082P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2093
_refine_ls_wR_factor_ref         0.2173
_reflns_number_gt                2822
_reflns_number_total             5171
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2263.cif
_cod_data_source_block           I
_cod_database_code               2238305
_cod_database_fobs_code          2238305