#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/55/7005595.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_7005595
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            'C27 H30 B N'
_chemical_formula_weight         379.33
_chemical_name_common            4
_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                100.384(2)
_cell_angle_beta                 106.956(2)
_cell_angle_gamma                103.731(2)
_cell_formula_units_Z            2
_cell_length_a                   8.4989(11)
_cell_length_b                   10.0999(14)
_cell_length_c                   14.424(2)
_cell_measurement_temperature    298(2)
_cell_volume                     1108.2(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.910
_diffrn_measured_fraction_theta_max 0.910
_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  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0872
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7919
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.15
_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    1.137
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.144
_refine_diff_density_min         -0.159
_refine_diff_density_rms         0.031
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.832
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         5020
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.832
_refine_ls_R_factor_all          0.1386
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0640P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1419
_reflns_number_gt                2068
_reflns_number_total             5020
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b703366d.txt
_cod_data_source_block           cy612a
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7005595
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 0.0681(2) 0.95740(17) 0.22343(12) 0.0519(5) Uani 1 1 d . . .
B B -0.0579(3) 0.8222(3) 0.20831(17) 0.0479(6) Uani 1 1 d . . .
C1 C 0.0649(3) 1.0120(2) 0.13888(17) 0.0638(6) Uani 1 1 d . . .
H1A H -0.0267 0.9797 0.0778 0.077 Uiso 1 1 calc R . .
C2 C 0.2093(3) 1.1148(2) 0.15858(19) 0.0713(7) Uani 1 1 d . . .
H2A H 0.2373 1.1631 0.1136 0.086 Uiso 1 1 calc R . .
C3 C 0.4716(3) 1.2389(3) 0.3213(2) 0.0769(7) Uani 1 1 d . . .
H3A H 0.5328 1.3013 0.2945 0.092 Uiso 1 1 calc R . .
C4 C 0.5337(3) 1.2437(3) 0.4206(2) 0.0843(8) Uani 1 1 d . . .
H4A H 0.6395 1.3089 0.4622 0.101 Uiso 1 1 calc R . .
C5 C 0.4396(3) 1.1514(3) 0.45984(19) 0.0738(7) Uani 1 1 d . . .
H5A H 0.4845 1.1586 0.5282 0.089 Uiso 1 1 calc R . .
C6 C 0.2826(3) 1.0493(2) 0.40306(17) 0.0571(6) Uani 1 1 d . . .
C7 C 0.2249(2) 1.0419(2) 0.30046(16) 0.0512(5) Uani 1 1 d . . .
C8 C 0.3147(3) 1.1388(2) 0.26099(18) 0.0579(6) Uani 1 1 d . . .
C9 C -0.0105(2) 0.7062(2) 0.26065(14) 0.0478(5) Uani 1 1 d . . .
C10 C -0.1164(2) 0.6322(2) 0.30520(15) 0.0533(6) Uani 1 1 d . . .
C11 C -0.0745(3) 0.5259(2) 0.34684(15) 0.0581(6) Uani 1 1 d . . .
H11A H -0.1454 0.4803 0.3774 0.070 Uiso 1 1 calc R . .
C12 C 0.0691(3) 0.4853(2) 0.34446(16) 0.0606(6) Uani 1 1 d . . .
C13 C 0.1711(3) 0.5565(2) 0.29886(16) 0.0601(6) Uani 1 1 d . . .
H13A H 0.2675 0.5303 0.2954 0.072 Uiso 1 1 calc R . .
C14 C 0.1365(2) 0.6646(2) 0.25811(15) 0.0530(6) Uani 1 1 d . . .
C15 C 0.2586(3) 0.7312(2) 0.20985(18) 0.0716(7) Uani 1 1 d . . .
H15A H 0.3254 0.6704 0.1969 0.107 Uiso 1 1 calc R . .
H15B H 0.3347 0.8210 0.2543 0.107 Uiso 1 1 calc R . .
H15C H 0.1934 0.7448 0.1476 0.107 Uiso 1 1 calc R . .
C16 C 0.1084(3) 0.3671(3) 0.38775(19) 0.0870(8) Uani 1 1 d . . .
H16A H 0.0292 0.3374 0.4212 0.130 Uiso 1 1 calc R . .
H16B H 0.2246 0.3996 0.4351 0.130 Uiso 1 1 calc R . .
H16C H 0.0964 0.2888 0.3345 0.130 Uiso 1 1 calc R . .
C17 C -0.2768(3) 0.6670(3) 0.31356(19) 0.0732(7) Uani 1 1 d . . .
H17A H -0.3376 0.5986 0.3395 0.110 Uiso 1 1 calc R . .
H17B H -0.3506 0.6647 0.2483 0.110 Uiso 1 1 calc R . .
H17C H -0.2435 0.7596 0.3582 0.110 Uiso 1 1 calc R . .
C18 C -0.2406(2) 0.7983(2) 0.12837(16) 0.0478(5) Uani 1 1 d . . .
C19 C -0.3079(3) 0.6936(2) 0.03633(17) 0.0537(6) Uani 1 1 d . . .
C20 C -0.4703(3) 0.6776(2) -0.03197(17) 0.0655(6) Uani 1 1 d . . .
H20A H -0.5138 0.6072 -0.0924 0.079 Uiso 1 1 calc R . .
C21 C -0.5686(3) 0.7632(3) -0.01266(18) 0.0621(6) Uani 1 1 d . . .
C22 C -0.4996(3) 0.8667(2) 0.07644(18) 0.0620(6) Uani 1 1 d . . .
H22A H -0.5625 0.9268 0.0899 0.074 Uiso 1 1 calc R . .
C23 C -0.3401(2) 0.8858(2) 0.14740(16) 0.0543(6) Uani 1 1 d . . .
C24 C -0.2804(3) 0.9993(2) 0.24457(17) 0.0748(7) Uani 1 1 d . . .
H24A H -0.3767 1.0283 0.2521 0.112 Uiso 1 1 calc R . .
H24B H -0.1934 1.0791 0.2437 0.112 Uiso 1 1 calc R . .
H24C H -0.2330 0.9630 0.2999 0.112 Uiso 1 1 calc R . .
C25 C -0.7459(3) 0.7431(3) -0.08676(19) 0.0952(9) Uani 1 1 d . . .
H25A H -0.7790 0.8267 -0.0715 0.143 Uiso 1 1 calc R . .
H25B H -0.8283 0.6636 -0.0820 0.143 Uiso 1 1 calc R . .
H25C H -0.7428 0.7263 -0.1538 0.143 Uiso 1 1 calc R . .
C26 C -0.2031(3) 0.6021(2) 0.00724(17) 0.0731(7) Uani 1 1 d . . .
H26A H -0.2782 0.5208 -0.0469 0.110 Uiso 1 1 calc R . .
H26B H -0.1475 0.5720 0.0641 0.110 Uiso 1 1 calc R . .
H26C H -0.1172 0.6557 -0.0139 0.110 Uiso 1 1 calc R . .
C27 C 0.1827(3) 0.9614(3) 0.45310(16) 0.0754(7) Uani 1 1 d . . .
H27A H 0.0648 0.9616 0.4305 0.113 Uiso 1 1 calc R . .
H27B H 0.2332 1.0005 0.5247 0.113 Uiso 1 1 calc R . .
H27C H 0.1864 0.8661 0.4360 0.113 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
C7 N C1 105.32(16) . . ?
C7 N B 134.71(18) . . ?
C1 N B 118.48(18) . . ?
N B C9 122.73(18) . . ?
N B C18 113.85(18) . . ?
C9 B C18 123.23(18) . . ?
C2 C1 N 111.1(2) . . ?
C1 C2 C8 108.1(2) . . ?
C4 C3 C8 118.4(2) . . ?
C3 C4 C5 120.2(2) . . ?
C6 C5 C4 123.8(2) . . ?
C5 C6 C7 115.1(2) . . ?
C5 C6 C27 120.2(2) . . ?
C7 C6 C27 124.57(19) . . ?
C6 C7 C8 121.5(2) . . ?
C6 C7 N 129.77(19) . . ?
C8 C7 N 108.28(19) . . ?
C3 C8 C7 120.9(2) . . ?
C3 C8 C2 131.9(2) . . ?
C7 C8 C2 107.09(19) . . ?
C10 C9 C14 116.97(19) . . ?
C10 C9 B 122.27(17) . . ?
C14 C9 B 120.61(17) . . ?
C11 C10 C9 120.71(18) . . ?
C11 C10 C17 116.97(19) . . ?
C9 C10 C17 122.28(19) . . ?
C12 C11 C10 122.3(2) . . ?
C13 C12 C11 116.8(2) . . ?
C13 C12 C16 122.2(2) . . ?
C11 C12 C16 121.0(2) . . ?
C14 C13 C12 123.04(19) . . ?
C13 C14 C9 120.17(19) . . ?
C13 C14 C15 116.97(18) . . ?
C9 C14 C15 122.8(2) . . ?
C19 C18 C23 117.98(19) . . ?
C19 C18 B 122.28(18) . . ?
C23 C18 B 119.72(19) . . ?
C20 C19 C18 119.8(2) . . ?
C20 C19 C26 119.0(2) . . ?
C18 C19 C26 121.06(19) . . ?
C21 C20 C19 122.0(2) . . ?
C22 C21 C20 117.4(2) . . ?
C22 C21 C25 121.2(2) . . ?
C20 C21 C25 121.5(2) . . ?
C21 C22 C23 122.9(2) . . ?
C22 C23 C18 119.9(2) . . ?
C22 C23 C24 118.2(2) . . ?
C18 C23 C24 121.92(19) . . ?
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 C7 1.412(2) . ?
N C1 1.422(2) . ?
N B 1.457(3) . ?
B C9 1.572(3) . ?
B C18 1.574(3) . ?
C1 C2 1.323(3) . ?
C2 C8 1.428(3) . ?
C3 C4 1.362(3) . ?
C3 C8 1.386(3) . ?
C4 C5 1.389(3) . ?
C5 C6 1.385(3) . ?
C6 C7 1.398(3) . ?
C6 C27 1.504(3) . ?
C7 C8 1.402(3) . ?
C9 C10 1.405(3) . ?
C9 C14 1.417(2) . ?
C10 C11 1.390(3) . ?
C10 C17 1.517(3) . ?
C11 C12 1.383(3) . ?
C12 C13 1.381(3) . ?
C12 C16 1.504(3) . ?
C13 C14 1.381(3) . ?
C14 C15 1.508(3) . ?
C18 C19 1.404(3) . ?
C18 C23 1.405(3) . ?
C19 C20 1.395(3) . ?
C19 C26 1.513(3) . ?
C20 C21 1.385(3) . ?
C21 C22 1.369(3) . ?
C21 C25 1.513(3) . ?
C22 C23 1.385(3) . ?
C23 C24 1.506(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21143787
