#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/55/7005592.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7005592
loop_
_publ_author_name
'Cui, Yi'
'Li, Fenghong'
'Lu, Zheng-Hong'
'Wang, Suning'
_publ_section_title
;
 Three-coordinate organoboron with a B=N bond: substituent effects,
 luminescence/electroluminescence and reactions with fluoride.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2634
_journal_page_last               2643
_journal_paper_doi               10.1039/b703366d
_journal_year                    2007
_chemical_formula_sum            'C26 H28 B N'
_chemical_formula_weight         365.30
_chemical_name_common            1
_chemical_name_systematic
;
?
;
_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                105.341(2)
_cell_angle_beta                 94.143(2)
_cell_angle_gamma                106.575(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2148(10)
_cell_length_b                   11.6163(13)
_cell_length_c                   12.2308(14)
_cell_measurement_temperature    296(2)
_cell_volume                     1064.9(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.907
_diffrn_measured_fraction_theta_max 0.907
_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  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7481
_diffrn_reflns_theta_full        28.22
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.144
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         4761
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.917
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0548
_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/[σ²(Fo²)+(0.0870P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1406
_refine_ls_wR_factor_ref         0.1558
_reflns_number_gt                2655
_reflns_number_total             4761
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b703366d.txt
_cod_data_source_block           cy511n1a
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7005592
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N N 0.35033(18) 0.16767(12) 0.19618(12) 0.0476(4) Uani 1 1 d . . .
B B 0.2236(3) 0.09817(18) 0.25069(18) 0.0470(5) Uani 1 1 d . . .
C1 C 0.4112(2) 0.11457(17) 0.09733(16) 0.0546(5) Uani 1 1 d . . .
H1A H 0.3801 0.0286 0.0606 0.066 Uiso 1 1 calc R . .
C2 C 0.5189(2) 0.20184(17) 0.06226(17) 0.0599(5) Uani 1 1 d . . .
H2A H 0.5720 0.1878 -0.0024 0.072 Uiso 1 1 calc R . .
C3 C 0.6392(3) 0.44401(19) 0.1549(2) 0.0732(6) Uani 1 1 d . . .
H3A H 0.7090 0.4607 0.1007 0.088 Uiso 1 1 calc R . .
C4 C 0.6356(3) 0.54011(19) 0.2478(2) 0.0776(7) Uani 1 1 d . . .
H4A H 0.7026 0.6222 0.2559 0.093 Uiso 1 1 calc R . .
C5 C 0.5325(3) 0.51542(17) 0.32970(19) 0.0683(6) Uani 1 1 d . . .
H5A H 0.5334 0.5814 0.3927 0.082 Uiso 1 1 calc R . .
C6 C 0.4297(2) 0.39567(16) 0.31929(17) 0.0559(5) Uani 1 1 d . . .
H6A H 0.3599 0.3798 0.3737 0.067 Uiso 1 1 calc R . .
C7 C 0.4331(2) 0.29882(15) 0.22481(15) 0.0473(4) Uani 1 1 d . . .
C8 C 0.5379(2) 0.32206(16) 0.14279(16) 0.0535(5) Uani 1 1 d . . .
C9 C 0.1101(2) 0.16647(14) 0.32310(15) 0.0440(4) Uani 1 1 d . . .
C10 C 0.1041(2) 0.17261(15) 0.43916(16) 0.0497(4) Uani 1 1 d . . .
C11 C 0.0023(2) 0.23496(16) 0.49996(16) 0.0574(5) Uani 1 1 d . . .
H11A H 0.0012 0.2391 0.5769 0.069 Uiso 1 1 calc R . .
C12 C -0.0976(2) 0.29101(17) 0.45018(18) 0.0574(5) Uani 1 1 d . . .
C13 C -0.0928(2) 0.28368(15) 0.33627(17) 0.0544(5) Uani 1 1 d . . .
H13A H -0.1593 0.3208 0.3014 0.065 Uiso 1 1 calc R . .
C14 C 0.0070(2) 0.22332(15) 0.27133(15) 0.0482(4) Uani 1 1 d . . .
C15 C -0.0007(3) 0.21891(18) 0.14686(16) 0.0616(5) Uani 1 1 d . . .
H15A H -0.0901 0.2507 0.1256 0.092 Uiso 1 1 calc R . .
H15B H -0.0246 0.1335 0.1001 0.092 Uiso 1 1 calc R . .
H15C H 0.1077 0.2696 0.1355 0.092 Uiso 1 1 calc R . .
C16 C -0.2070(3) 0.3586(2) 0.5185(2) 0.0863(7) Uani 1 1 d . . .
H16A H -0.2915 0.3690 0.4668 0.129 Uiso 1 1 calc R . .
H16B H -0.1352 0.4396 0.5667 0.129 Uiso 1 1 calc R . .
H16C H -0.2637 0.3100 0.5652 0.129 Uiso 1 1 calc R . .
C17 C 0.2127(3) 0.11698(18) 0.50132(17) 0.0659(6) Uani 1 1 d . . .
H17A H 0.1818 0.1209 0.5761 0.099 Uiso 1 1 calc R . .
H17B H 0.3321 0.1638 0.5090 0.099 Uiso 1 1 calc R . .
H17C H 0.1933 0.0308 0.4583 0.099 Uiso 1 1 calc R . .
C18 C 0.2067(2) -0.04608(15) 0.22794(15) 0.0466(4) Uani 1 1 d . . .
C19 C 0.0492(2) -0.14152(15) 0.17966(15) 0.0482(4) Uani 1 1 d . . .
C20 C 0.0411(3) -0.26725(16) 0.15479(16) 0.0559(5) Uani 1 1 d . . .
H20A H -0.0633 -0.3293 0.1208 0.067 Uiso 1 1 calc R . .
C21 C 0.1829(3) -0.30305(16) 0.17895(16) 0.0587(5) Uani 1 1 d . . .
C22 C 0.3360(3) -0.20866(17) 0.23079(17) 0.0607(5) Uani 1 1 d . . .
H22A H 0.4320 -0.2308 0.2501 0.073 Uiso 1 1 calc R . .
C23 C 0.3511(2) -0.08169(15) 0.25506(16) 0.0545(5) Uani 1 1 d . . .
C24 C 0.5241(3) 0.01326(18) 0.3131(2) 0.0769(7) Uani 1 1 d . . .
H24A H 0.5075 0.0853 0.3653 0.115 Uiso 1 1 calc R . .
H24B H 0.5877 0.0389 0.2561 0.115 Uiso 1 1 calc R . .
H24C H 0.5869 -0.0241 0.3547 0.115 Uiso 1 1 calc R . .
C25 C 0.1693(3) -0.44092(18) 0.1520(2) 0.0855(7) Uani 1 1 d . . .
H25A H 0.0841 -0.4889 0.0852 0.128 Uiso 1 1 calc R . .
H25B H 0.1367 -0.4702 0.2161 0.128 Uiso 1 1 calc R . .
H25C H 0.2786 -0.4509 0.1376 0.128 Uiso 1 1 calc R . .
C26 C -0.1147(2) -0.11399(18) 0.15119(19) 0.0664(6) Uani 1 1 d . . .
H26A H -0.1022 -0.0718 0.0931 0.100 Uiso 1 1 calc R . .
H26B H -0.1382 -0.0611 0.2189 0.100 Uiso 1 1 calc R . .
H26C H -0.2082 -0.1915 0.1234 0.100 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N C7 105.52(14) . . ?
C1 N B 125.04(14) . . ?
C7 N B 129.39(15) . . ?
N B C9 119.17(14) . . ?
N B C18 115.99(15) . . ?
C9 B C18 124.81(15) . . ?
C2 C1 N 111.87(16) . . ?
C1 C2 C8 107.34(17) . . ?
C4 C3 C8 119.37(19) . . ?
C3 C4 C5 120.52(19) . . ?
C6 C5 C4 121.3(2) . . ?
C5 C6 C7 117.92(18) . . ?
C6 C7 C8 121.32(16) . . ?
C6 C7 N 130.12(16) . . ?
C8 C7 N 108.44(15) . . ?
C3 C8 C7 119.53(18) . . ?
C3 C8 C2 133.58(18) . . ?
C7 C8 C2 106.79(16) . . ?
C10 C9 C14 117.90(15) . . ?
C10 C9 B 122.16(15) . . ?
C14 C9 B 119.94(15) . . ?
C11 C10 C9 120.01(16) . . ?
C11 C10 C17 118.72(16) . . ?
C9 C10 C17 121.22(16) . . ?
C12 C11 C10 122.32(17) . . ?
C13 C12 C11 117.49(17) . . ?
C13 C12 C16 121.28(19) . . ?
C11 C12 C16 121.22(19) . . ?
C12 C13 C14 122.82(17) . . ?
C13 C14 C9 119.44(16) . . ?
C13 C14 C15 118.20(15) . . ?
C9 C14 C15 122.35(15) . . ?
C19 C18 C23 118.18(14) . . ?
C19 C18 B 121.45(15) . . ?
C23 C18 B 120.37(16) . . ?
C20 C19 C18 119.95(17) . . ?
C20 C19 C26 117.42(16) . . ?
C18 C19 C26 122.63(15) . . ?
C21 C20 C19 122.21(18) . . ?
C20 C21 C22 117.56(16) . . ?
C20 C21 C25 120.92(19) . . ?
C22 C21 C25 121.50(19) . . ?
C21 C22 C23 122.23(18) . . ?
C22 C23 C18 119.79(17) . . ?
C22 C23 C24 117.65(17) . . ?
C18 C23 C24 122.54(15) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N C1 1.400(2) . ?
N C7 1.414(2) . ?
N B 1.444(2) . ?
B C9 1.566(3) . ?
B C18 1.587(2) . ?
C1 C2 1.329(2) . ?
C2 C8 1.439(2) . ?
C3 C4 1.375(3) . ?
C3 C8 1.386(3) . ?
C4 C5 1.393(3) . ?
C5 C6 1.373(2) . ?
C6 C7 1.392(2) . ?
C7 C8 1.399(2) . ?
C9 C10 1.408(2) . ?
C9 C14 1.420(2) . ?
C10 C11 1.388(2) . ?
C10 C17 1.511(2) . ?
C11 C12 1.382(2) . ?
C12 C13 1.377(3) . ?
C12 C16 1.512(3) . ?
C13 C14 1.386(2) . ?
C14 C15 1.506(2) . ?
C18 C19 1.406(2) . ?
C18 C23 1.409(2) . ?
C19 C20 1.392(2) . ?
C19 C26 1.508(2) . ?
C20 C21 1.382(3) . ?
C21 C22 1.384(3) . ?
C21 C25 1.516(2) . ?
C22 C23 1.392(2) . ?
C23 C24 1.512(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21143792
