#------------------------------------------------------------------------------
#$Date: 2017-10-14 21:27:35 +0200 (Sat 14 de Oct de 2017) $
#$Revision: 202017 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/55/7005594.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_7005594
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            3
_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                99.281(9)
_cell_angle_beta                 98.716(9)
_cell_angle_gamma                107.487(9)
_cell_formula_units_Z            2
_cell_length_a                   8.635(4)
_cell_length_b                   11.606(6)
_cell_length_c                   12.262(7)
_cell_measurement_temperature    296(2)
_cell_volume                     1130.3(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6724
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.628
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.141
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         3961
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0549
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1090P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1590
_refine_ls_wR_factor_ref         0.1761
_reflns_number_gt                2471
_reflns_number_total             3961
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b703366d.txt
_cod_data_source_block           cy521t
_cod_depositor_comments
;
The following automatic conversions were performed:
'_refine_ls_hydrogen_treatment' value 'Mixed' changed to 'mixed' 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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7005594
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
B B 0.2845(3) 0.8751(2) 0.23116(19) 0.0554(6) Uani 1 1 d . . .
N N 0.1574(2) 0.80103(16) 0.27892(14) 0.0622(5) Uani 1 1 d . . .
C1 C 0.1014(3) 0.8503(3) 0.37602(19) 0.0679(6) Uani 1 1 d . . .
H1 H 0.139(3) 0.939(2) 0.4090(19) 0.082(7) Uiso 1 1 d . . .
C2 C 0.0043(3) 0.7588(3) 0.4137(2) 0.0759(7) Uani 1 1 d . . .
C3 C -0.1065(3) 0.5207(3) 0.3331(3) 0.0934(8) Uani 1 1 d . . .
H3 H -0.172(4) 0.510(3) 0.398(3) 0.141(12) Uiso 1 1 d . . .
C4 C -0.1023(4) 0.4313(3) 0.2463(3) 0.0971(9) Uani 1 1 d . . .
H4 H -0.174(4) 0.344(3) 0.243(2) 0.117(9) Uiso 1 1 d . . .
C5 C -0.0119(3) 0.4614(2) 0.1674(2) 0.0909(8) Uani 1 1 d . . .
H5A H -0.0131 0.3989 0.1090 0.109 Uiso 1 1 calc R . .
C6 C 0.0830(3) 0.5837(2) 0.1716(2) 0.0724(6) Uani 1 1 d . . .
H6 H 0.142(3) 0.605(2) 0.1120(19) 0.072(6) Uiso 1 1 d . . .
C7 C 0.0809(2) 0.6724(2) 0.25734(19) 0.0649(6) Uani 1 1 d . . .
C8 C -0.0147(2) 0.6454(2) 0.33889(19) 0.0639(6) Uani 1 1 d . . .
C9 C 0.3941(2) 0.81182(18) 0.16889(17) 0.0544(5) Uani 1 1 d . . .
C10 C 0.4044(2) 0.81497(18) 0.05689(17) 0.0569(5) Uani 1 1 d . . .
C11 C 0.5045(3) 0.7598(2) 0.0055(2) 0.0659(6) Uani 1 1 d . . .
H11 H 0.508(2) 0.7602(19) -0.073(2) 0.071(6) Uiso 1 1 d . . .
C12 C 0.5994(3) 0.7023(2) 0.0632(2) 0.0678(6) Uani 1 1 d . . .
C13 C 0.5898(3) 0.7007(2) 0.1740(2) 0.0678(6) Uani 1 1 d . . .
H13 H 0.651(3) 0.6655(19) 0.2161(17) 0.063(6) Uiso 1 1 d . . .
C14 C 0.4892(2) 0.75369(19) 0.22814(18) 0.0626(6) Uani 1 1 d . . .
C15 C 0.4897(3) 0.7464(2) 0.34987(19) 0.0818(7) Uani 1 1 d . . .
H15A H 0.5742 0.7137 0.3771 0.123 Uiso 1 1 calc R . .
H15B H 0.3832 0.6932 0.3553 0.123 Uiso 1 1 calc R . .
H15C H 0.5120 0.8277 0.3947 0.123 Uiso 1 1 calc R . .
C16 C 0.7066(3) 0.6415(3) 0.0069(2) 0.0942(8) Uani 1 1 d . . .
H16A H 0.7674 0.6951 -0.0353 0.141 Uiso 1 1 calc R . .
H16B H 0.6378 0.5646 -0.0433 0.141 Uiso 1 1 calc R . .
H16C H 0.7831 0.6260 0.0634 0.141 Uiso 1 1 calc R . .
C17 C 0.3038(3) 0.8747(2) -0.01197(18) 0.0707(6) Uani 1 1 d . . .
H17A H 0.3297 0.9596 0.0255 0.106 Uiso 1 1 calc R . .
H17B H 0.1876 0.8314 -0.0197 0.106 Uiso 1 1 calc R . .
H17C H 0.3301 0.8712 -0.0855 0.106 Uiso 1 1 calc R . .
C18 C 0.3103(2) 1.01769(18) 0.25152(16) 0.0555(5) Uani 1 1 d . . .
C19 C 0.4652(2) 1.1066(2) 0.30544(17) 0.0615(6) Uani 1 1 d . . .
C20 C 0.4813(3) 1.2314(2) 0.32682(19) 0.0700(6) Uani 1 1 d . . .
H20 H 0.590(3) 1.288(2) 0.3664(19) 0.078(7) Uiso 1 1 d . . .
C21 C 0.3535(3) 1.2734(2) 0.2944(2) 0.0711(6) Uani 1 1 d . . .
C22 C 0.2033(3) 1.1865(2) 0.23836(19) 0.0675(6) Uani 1 1 d . . .
H22 H 0.113(3) 1.217(2) 0.2172(19) 0.080(7) Uiso 1 1 d . . .
C23 C 0.1781(2) 1.06066(19) 0.21781(17) 0.0583(5) Uani 1 1 d . . .
C24 C 0.0071(3) 0.9737(2) 0.1585(2) 0.0769(7) Uani 1 1 d . . .
H24A H -0.0530 1.0180 0.1200 0.115 Uiso 1 1 calc R . .
H24B H -0.0512 0.9401 0.2131 0.115 Uiso 1 1 calc R . .
H24C H 0.0165 0.9075 0.1047 0.115 Uiso 1 1 calc R . .
C25 C 0.3768(4) 1.4102(2) 0.3204(3) 0.1023(9) Uani 1 1 d . . .
H25A H 0.2717 1.4212 0.3237 0.153 Uiso 1 1 calc R . .
H25B H 0.4209 1.4470 0.2621 0.153 Uiso 1 1 calc R . .
H25C H 0.4526 1.4492 0.3918 0.153 Uiso 1 1 calc R . .
C26 C 0.6159(3) 1.0719(2) 0.3438(2) 0.0901(8) Uani 1 1 d . . .
H26A H 0.7108 1.1456 0.3726 0.135 Uiso 1 1 calc R . .
H26B H 0.6358 1.0213 0.2810 0.135 Uiso 1 1 calc R . .
H26C H 0.5972 1.0266 0.4023 0.135 Uiso 1 1 calc R . .
C27 C -0.0715(3) 0.7720(3) 0.5149(2) 0.0958(9) Uani 1 1 d . . .
H27A H -0.0404 0.8581 0.5501 0.144 Uiso 1 1 calc R . .
H27B H -0.0325 0.7290 0.5678 0.144 Uiso 1 1 calc R . .
H27C H -0.1903 0.7373 0.4918 0.144 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
N B C9 119.00(19) . . ?
N B C18 116.66(18) . . ?
C9 B C18 124.25(18) . . ?
C7 N B 130.45(18) . . ?
C7 N C1 105.49(18) . . ?
B N C1 123.47(19) . . ?
C2 C1 N 110.7(2) . . ?
C1 C2 C8 107.2(2) . . ?
C1 C2 C27 126.7(3) . . ?
C8 C2 C27 126.1(2) . . ?
C4 C3 C8 118.6(3) . . ?
C5 C4 C3 121.2(3) . . ?
C4 C5 C6 121.8(3) . . ?
C7 C6 C5 117.5(3) . . ?
C6 C7 N 129.4(2) . . ?
C6 C7 C8 122.4(2) . . ?
N C7 C8 108.04(19) . . ?
C7 C8 C3 118.4(2) . . ?
C7 C8 C2 108.5(2) . . ?
C3 C8 C2 133.1(2) . . ?
C10 C9 C14 118.46(19) . . ?
C10 C9 B 122.04(17) . . ?
C14 C9 B 119.47(18) . . ?
C11 C10 C9 120.3(2) . . ?
C11 C10 C17 118.51(19) . . ?
C9 C10 C17 121.12(18) . . ?
C10 C11 C12 121.7(2) . . ?
C13 C12 C11 117.6(2) . . ?
C13 C12 C16 120.8(2) . . ?
C11 C12 C16 121.6(2) . . ?
C12 C13 C14 122.4(2) . . ?
C13 C14 C9 119.5(2) . . ?
C13 C14 C15 117.5(2) . . ?
C9 C14 C15 123.01(19) . . ?
C19 C18 C23 117.62(19) . . ?
C19 C18 B 121.20(18) . . ?
C23 C18 B 121.18(17) . . ?
C20 C19 C18 119.6(2) . . ?
C20 C19 C26 118.0(2) . . ?
C18 C19 C26 122.4(2) . . ?
C21 C20 C19 122.9(2) . . ?
C20 C21 C22 117.4(2) . . ?
C20 C21 C25 121.0(2) . . ?
C22 C21 C25 121.6(2) . . ?
C21 C22 C23 122.3(2) . . ?
C22 C23 C18 120.1(2) . . ?
C22 C23 C24 117.78(19) . . ?
C18 C23 C24 122.16(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
B N 1.442(3) . ?
B C9 1.573(3) . ?
B C18 1.574(3) . ?
N C7 1.401(3) . ?
N C1 1.449(3) . ?
C1 C2 1.336(3) . ?
C2 C8 1.426(3) . ?
C2 C27 1.496(3) . ?
C3 C4 1.374(4) . ?
C3 C8 1.410(3) . ?
C4 C5 1.357(4) . ?
C5 C6 1.398(4) . ?
C6 C7 1.354(3) . ?
C7 C8 1.405(3) . ?
C9 C10 1.395(3) . ?
C9 C14 1.403(3) . ?
C10 C11 1.386(3) . ?
C10 C17 1.509(3) . ?
C11 C12 1.387(3) . ?
C12 C13 1.375(3) . ?
C12 C16 1.503(3) . ?
C13 C14 1.392(3) . ?
C14 C15 1.508(3) . ?
C18 C19 1.405(3) . ?
C18 C23 1.410(3) . ?
C19 C20 1.390(3) . ?
C19 C26 1.506(3) . ?
C20 C21 1.366(3) . ?
C21 C22 1.376(3) . ?
C21 C25 1.512(3) . ?
C22 C23 1.384(3) . ?
C23 C24 1.507(3) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 B N C7 -18.3(3) . . . . ?
C18 B N C7 165.01(19) . . . . ?
C9 B N C1 151.52(18) . . . . ?
C18 B N C1 -25.1(3) . . . . ?
C7 N C1 C2 2.4(2) . . . . ?
B N C1 C2 -169.55(18) . . . . ?
N C1 C2 C8 -3.0(2) . . . . ?
N C1 C2 C27 177.2(2) . . . . ?
C8 C3 C4 C5 0.1(4) . . . . ?
C3 C4 C5 C6 1.0(4) . . . . ?
C4 C5 C6 C7 -0.5(4) . . . . ?
C5 C6 C7 N -176.9(2) . . . . ?
C5 C6 C7 C8 -1.3(3) . . . . ?
B N C7 C6 -13.6(4) . . . . ?
C1 N C7 C6 175.2(2) . . . . ?
B N C7 C8 170.37(18) . . . . ?
C1 N C7 C8 -0.8(2) . . . . ?
C6 C7 C8 C3 2.5(3) . . . . ?
N C7 C8 C3 178.89(19) . . . . ?
C6 C7 C8 C2 -177.3(2) . . . . ?
N C7 C8 C2 -0.9(2) . . . . ?
C4 C3 C8 C7 -1.8(4) . . . . ?
C4 C3 C8 C2 177.9(3) . . . . ?
C1 C2 C8 C7 2.4(2) . . . . ?
C27 C2 C8 C7 -177.8(2) . . . . ?
C1 C2 C8 C3 -177.3(2) . . . . ?
C27 C2 C8 C3 2.5(4) . . . . ?
N B C9 C10 123.0(2) . . . . ?
C18 B C9 C10 -60.6(3) . . . . ?
N B C9 C14 -59.2(2) . . . . ?
C18 B C9 C14 117.2(2) . . . . ?
C14 C9 C10 C11 1.1(3) . . . . ?
B C9 C10 C11 178.92(18) . . . . ?
C14 C9 C10 C17 179.28(17) . . . . ?
B C9 C10 C17 -2.9(3) . . . . ?
C9 C10 C11 C12 -1.2(3) . . . . ?
C17 C10 C11 C12 -179.48(19) . . . . ?
C10 C11 C12 C13 0.5(3) . . . . ?
C10 C11 C12 C16 179.4(2) . . . . ?
C11 C12 C13 C14 0.3(3) . . . . ?
C16 C12 C13 C14 -178.6(2) . . . . ?
C12 C13 C14 C9 -0.4(3) . . . . ?
C12 C13 C14 C15 -179.8(2) . . . . ?
C10 C9 C14 C13 -0.3(3) . . . . ?
B C9 C14 C13 -178.19(19) . . . . ?
C10 C9 C14 C15 179.1(2) . . . . ?
B C9 C14 C15 1.2(3) . . . . ?
N B C18 C19 122.3(2) . . . . ?
C9 B C18 C19 -54.2(3) . . . . ?
N B C18 C23 -56.7(3) . . . . ?
C9 B C18 C23 126.8(2) . . . . ?
C23 C18 C19 C20 2.1(3) . . . . ?
B C18 C19 C20 -176.93(19) . . . . ?
C23 C18 C19 C26 -179.19(19) . . . . ?
B C18 C19 C26 1.8(3) . . . . ?
C18 C19 C20 C21 -2.2(3) . . . . ?
C26 C19 C20 C21 179.1(2) . . . . ?
C19 C20 C21 C22 0.1(3) . . . . ?
C19 C20 C21 C25 179.5(2) . . . . ?
C20 C21 C22 C23 2.0(3) . . . . ?
C25 C21 C22 C23 -177.4(2) . . . . ?
C21 C22 C23 C18 -2.0(3) . . . . ?
C21 C22 C23 C24 178.3(2) . . . . ?
C19 C18 C23 C22 -0.1(3) . . . . ?
B C18 C23 C22 178.93(19) . . . . ?
C19 C18 C23 C24 179.52(19) . . . . ?
B C18 C23 C24 -1.4(3) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21143790
