Synthesis of the most intensely fluorescent azobenzene by utilizing the B-N interaction.
Yoshino, Junro; Kano, Naokazu; Kawashima, Takayuki; Chemical communications (Cambridge, England)  (2007) 559–561; doi:10.1039/b615966d

data_7101695
_publ_section_title
;
 Synthesis of the most intensely fluorescent azobenzene by utilizing
 the B-N interaction.
;
_journal_issue                   6
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              559
_journal_page_last               561
_journal_paper_doi               10.1039/b615966d
_journal_year                    2007
_chemical_formula_moiety         'C24 H9 B F10 N2'
_chemical_formula_sum            'C24 H9 B F10 N2'
_chemical_formula_weight         526.14
_chemical_melting_point          178.9(2)
_chemical_name_common
Bis(2,3,4,5,6-pentafluorophenyl)(2-(phenylazo)phenyl)borane
_chemical_name_systematic
;
Bis(2,3,4,5,6-pentafluorophenyl)[2-(phenylazo)phenyl]borane
;
_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                99.976(7)
_cell_angle_beta                 113.714(8)
_cell_angle_gamma                91.109(7)
_cell_formula_units_Z            2
_cell_length_a                   9.861(7)
_cell_length_b                   10.732(6)
_cell_length_c                   10.822(7)
_cell_measurement_reflns_used    3282
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.1243
_cell_volume                     1027.7(11)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_molecular_graphics
'ORTEP-3 for Windows ver 1.08 (Farrugia, 1997-2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 14.5666
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details
;
scan:
Number of images: 600
Slice: -70.0000 - 110.0000
Image width: 0.3000
Exp time: 11.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 45.0000
Phi: 0.0000
XTD: 45.1689
2theta: 19.7504
scan:
Number of images: 600
Slice: -70.0000 - 110.0000
Image width: 0.3000
Exp time: 11.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 45.0000
Phi: 90.0000
XTD: 45.1689
2theta: 19.7504

;
_diffrn_measurement_device
;
Mercury CCD (2x2 bin mode)
;
_diffrn_measurement_device_details
;
AFC8: Eulerian 3-circle
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0946
_diffrn_orient_matrix_UB_12      -0.0096
_diffrn_orient_matrix_UB_13      0.0579
_diffrn_orient_matrix_UB_21      0.0493
_diffrn_orient_matrix_UB_22      0.0624
_diffrn_orient_matrix_UB_23      -0.0521
_diffrn_orient_matrix_UB_31      0.0158
_diffrn_orient_matrix_UB_32      0.0755
_diffrn_orient_matrix_UB_33      0.0682
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6375
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.12
_diffrn_source_current           40.0000
_diffrn_source_power             2.0000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_T_max  0.9680
_exptl_absorpt_correction_T_min  0.9680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Jacobson, R. (1998) Private communication
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         3488
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0536P)^2^+0.0087P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1068
_reflns_number_gt                3068
_reflns_number_total             3488
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b615966d.txt
_cod_data_source_block           c6f5re
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '178.7-179.1' was changed to
'178.9(2)' - the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               7101695