Through Space Charge-Transfer Emission in Lambda (Λ)-Shaped Triarylboranes and the Use in Fluorescent Sensing for Fluoride and Cyanide ions
Xi, He; Liu, Yang; Yuan, Chunxue; Li, Yexin; Wang, Lei; Tao, Xutang; Ma, Xiaohua; Zhang, Chunfu; Hao, Yue; RSC Adv.  (2015) –; doi:10.1039/C5RA07912H

data_7220482
_publ_section_title
;
 Through Space Charge-Transfer Emission in Lambda (\L)-Shaped
 Triarylboranes and the Use in Fluorescent Sensing for Fluoride and
 Cyanide ions
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA07912H
_journal_year                    2015
_chemical_formula_moiety         'C41 H44 B N3'
_chemical_formula_sum            'C41 H44 B N3'
_chemical_formula_weight         589.62
_chemical_name_common            TBBN
_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
_audit_update_record
;
2012-10-10 deposited with the CCDC.
2015-05-14 downloaded from the CCDC.
;
_cell_angle_alpha                100.726(19)
_cell_angle_beta                 96.95(2)
_cell_angle_gamma                93.252(19)
_cell_formula_units_Z            4
_cell_length_a                   8.660(12)
_cell_length_b                   15.52(2)
_cell_length_c                   25.74(4)
_cell_measurement_reflns_used    760
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      12.85
_cell_measurement_theta_min      2.41
_cell_volume                     3363(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.2267
_diffrn_reflns_av_sigmaI/netI    0.4292
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            40641
_diffrn_reflns_theta_full        27.79
_diffrn_reflns_theta_max         27.79
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  0.9983
_exptl_absorpt_correction_T_min  0.9879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 Software Suite (Bruker,2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.872
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     827
_refine_ls_number_reflns         15634
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.872
_refine_ls_R_factor_all          0.3912
_refine_ls_R_factor_gt           0.0676
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.1322
_reflns_number_gt                2983
_reflns_number_total             15634
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra07912h2.cif
_cod_data_source_block           xihe03
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7220482