Synthesis of luminescent BPh2-coordinated 2-(2′-hydroxyphenyl)benzoxazole (HBO)
Massue, Julien; Retailleau, Pascal; Ulrich, Gilles; Ziessel, Raymond; New Journal of Chemistry 37 (2013) 1224–; doi:10.1039/c3nj41052h

data_7053217
_publ_section_title
;
 Synthesis of luminescent BPh2-coordinated
 2-(2&#x2032;-hydroxyphenyl)benzoxazole (HBO)
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1224
_journal_paper_doi               10.1039/c3nj41052h
_journal_volume                  37
_journal_year                    2013
_chemical_formula_moiety         'C41 H39 B N2 O2'
_chemical_formula_sum            'C41 H39 B N2 O2'
_chemical_formula_weight         602.55
_chemical_name_systematic
;
2-((4-(dibutylamino)phenyl)ethynyl)-6,6-diphenyl-6H-benzo[e]benzo[4,5]
oxazolo[3,2-c][1,3,2]oxazaborinin-7-ium-6-uide
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.9987(3)
_cell_length_b                   14.3343(3)
_cell_length_c                   25.2809(17)
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      68.3
_cell_measurement_theta_min      2.3
_cell_volume                     6884.8(5)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement
'SHELXL97 (Sheldrick, 2008); CRYSTALBUILDER (Welter, 2006)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_type
'RAPID II large area curved imaging plate detector '
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
scan:
Number of images: 33
Slice: 20.0000 - 188.0000
Image width: 5.0000
Exp time: 360.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 54.0000
Phi: 270.0000
XTD: 127.4000
2theta: 0.0000
scan:
Number of images: 15
Slice: 46.0000 - 123.0000
Image width: 5.0000
Exp time: 360.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 54.0000
Phi: 90.0000
XTD: 127.4000
2theta: 0.0000
;
_diffrn_measurement_device_type  'Rigaku rapid II RAXIS conversion'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_orient_matrix_type       FS_PROCESS
_diffrn_orient_matrix_UB_11      -0.014915
_diffrn_orient_matrix_UB_12      -0.029159
_diffrn_orient_matrix_UB_13      -0.031827
_diffrn_orient_matrix_UB_21      0.030494
_diffrn_orient_matrix_UB_22      -0.041626
_diffrn_orient_matrix_UB_23      0.016944
_diffrn_orient_matrix_UB_31      -0.060947
_diffrn_orient_matrix_UB_32      -0.013692
_diffrn_orient_matrix_UB_33      0.016266
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20818
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_diffrn_reflns_theta_min         3.50
_exptl_absorpt_coefficient_mu    0.547
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'triangular plate'
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.00039(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         6262
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      1.197
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0612
_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^)+(0.0905P)^2^+2.9148P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1641
_refine_ls_wR_factor_ref         0.2191
_reflns_number_gt                3965
_reflns_number_total             6262
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3nj41052h.txt
_cod_data_source_block           jm173
_cod_database_code               7053217