2-Phenylnaphtho[1,8-<i>de</i>][1,3,2]diazaborinane
Slabber, Cathryn A.; Grimmer, Craig; Akerman, Matthew P.; Robinson, Ross S.; Acta Crystallographica Section E 67 (2011) o1995–; doi:10.1107/S1600536811026985

data_2231080
_publ_section_title
;
 2-Phenylnaphtho[1,8-<i>de</i>][1,3,2]diazaborinane
;
_journal_coeditor_code           FJ2411
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1995
_journal_paper_doi               10.1107/S1600536811026985
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C16 H13 B1 N2'
_chemical_formula_moiety         'C16 H13 B1 N2'
_chemical_formula_sum            'C16 H13 B N2'
_chemical_formula_weight         244.10
_chemical_name_systematic
;
2-Phenylnaphtho[1,8-<i>de</i>][1,3,2]diazaborinane
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90.0
_cell_angle_beta                 117.574(8)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   11.0117(7)
_cell_length_b                   5.4299(2)
_cell_length_c                   11.7454(7)
_cell_measurement_reflns_used    3114
_cell_measurement_temperature    298
_cell_measurement_theta_max      32.1428
_cell_measurement_theta_min      3.4524
_cell_volume                     622.52(7)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2002)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 20025)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2002)
;
_computing_molecular_graphics    'CAMERON (Watkin <i>et al.</i>, 1996)'
_computing_publication_material  'CRYSTALS (Betteridge <i>et al.</i>, 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>, 2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device       Unknown
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 2 CCD'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6492
_diffrn_reflns_theta_full        27.383
_diffrn_reflns_theta_max         32.215
_diffrn_reflns_theta_min         3.459
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.9737
_exptl_absorpt_correction_T_min  0.9664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       amorphous
_exptl_crystal_F_000             256
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.16
_refine_ls_extinction_coef       14E1(3)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   0.9047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2173
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.000415
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + (0.09P)^2^ + 0.01P], where P=[max(Fo^2^,0) + 2Fc^2^]/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1205
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1205
_reflns_number_gt                1601
_reflns_number_total             2177
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2411.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C16 H13 B1 N2'
_cod_database_code               2231080
_cod_database_fobs_code          2231080