1,1-Difluoro-3-phenyl-9-(pyridin-2-yl)-1<i>H</i>-1λ^4^,11λ^4^-1,3,5,2-oxadiazaborinino[3,4-<i>a</i>][1,8]naphthyridine
Wang, Bang Zhong; Zhou, Yong; Zhou, Jun Ping; Luo, Jian Song; Chi, Shao Ming; IUCrData 1 (2016) x161129–; doi:10.1107/S2414314616011299

data_1543730
_publ_section_title
;
 1,1-Difluoro-3-phenyl-9-(pyridin-2-yl)-1<i>H</i>-1\l^4^,11\l^4^-1,3,5,2-oxadiazaborinino[3,4-<i>a</i>][1,8]naphthyridine
;
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x161129
_journal_paper_doi               10.1107/S2414314616011299
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C20 H13 B F2 N4 O'
_chemical_formula_moiety         'C20 H13 B F2 N4 O'
_chemical_formula_sum            'C20 H13 B F2 N4 O'
_chemical_formula_weight         374.15
_chemical_name_systematic
1,1-Difluoro-3-phenyl-9-(pyridin-2-yl)-1<i>H</i>-1\l^4^,11\l^4^-1,3,5,2-oxadiazaborinino[3,4-<i>a</i>][1,8]naphthyridine
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 101.27(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.144(2)
_cell_length_b                   16.276(3)
_cell_length_c                   10.491(2)
_cell_measurement_reflns_used    3328
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      3.09
_cell_volume                     1698.7(6)
_computing_cell_refinement
;
PROCESS-AUTO (Rigaku, 1998)
;
_computing_data_collection
;
PROCESS-AUTO (Rigaku, 1998)
;
_computing_data_reduction
;
CrystalStructure (Rigaku/MSC, 2006)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14275
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         3.11
_diffrn_standards_interval_count 150
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_T_max  0.9745
_exptl_absorpt_correction_T_min  0.9704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blcok
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.362
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3328
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1218
_refine_ls_R_factor_gt           0.0691
_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^)+(0.1317P)^2^+0.0306P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2002
_refine_ls_wR_factor_ref         0.2330
_reflns_number_gt                1795
_reflns_number_total             3328
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            su4056sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1698.8(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1543730
_cod_database_fobs_code          1543730