#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:25:28 +0100 (lun 21 de mar de 2016) $
#$Revision: 178388 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/10/4021032.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_4021032
loop_
_publ_author_name
'Peter D. Livant'
'D. John D. Northcott'
'Yiping Shen'
'Thomas R. Webb'
_publ_section_title
;
 Bonding along a Linear B···N···B 
Triad
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6564
_journal_page_last               6571
_journal_paper_doi               10.1021/jo040199o
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C22 H17 B2 N O7'
_chemical_formula_weight         428.99
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.89(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.108(5)
_cell_length_b                   14.080(6)
_cell_length_c                   13.864(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1970.6(14)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.446
_refine_ls_R_factor_obs          0.0507
_refine_ls_wR_factor_obs         0.1164
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 21/n'
_cod_database_code               4021032
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
N N 0.3303(2) 0.66090(14) 0.28151(14) 0.0314(5) Uani 1 d . .
C1 C 0.3479(2) 0.6587(2) 0.1775(2) 0.0320(6) Uani 1 d . .
C2 C 0.4715(3) 0.6212(2) 0.1599(2) 0.0375(6) Uani 1 d . .
O1 O 0.5437(2) 0.59224(14) 0.24022(13) 0.0442(5) Uani 1 d . .
C3 C 0.5119(3) 0.6155(2) 0.0667(2) 0.0481(7) Uani 1 d . .
H3A H 0.5932(3) 0.5890(2) 0.0530(2) 0.058 Uiso 1 calc R .
C4 C 0.4266(3) 0.6510(2) -0.0058(2) 0.0524(8) Uani 1 d . .
H4A H 0.4527(3) 0.6488(2) -0.0691(2) 0.063 Uiso 1 calc R .
C5 C 0.3043(3) 0.6894(2) 0.0117(2) 0.0445(7) Uani 1 d . .
H5A H 0.2499(3) 0.7123(2) -0.0392(2) 0.053 Uiso 1 calc R .
C6 C 0.2626(2) 0.6940(2) 0.1062(2) 0.0341(6) Uani 1 d . .
O2 O 0.1454(2) 0.73469(14) 0.12212(13) 0.0426(5) Uani 1 d . .
C7 C 0.2462(3) 0.5878(2) 0.3211(2) 0.0337(6) Uani 1 d . .
C8 C 0.3204(3) 0.5300(2) 0.3838(2) 0.0398(6) Uani 1 d . .
O3 O 0.4516(2) 0.55410(13) 0.39452(13) 0.0446(5) Uani 1 d . .
C9 C 0.2609(3) 0.4553(2) 0.4295(2) 0.0501(8) Uani 1 d . .
H9A H 0.3087(3) 0.4162(2) 0.4725(2) 0.060 Uiso 1 calc R .
C10 C 0.1274(3) 0.4413(2) 0.4084(2) 0.0576(9) Uani 1 d . .
H10A H 0.0852(3) 0.3916(2) 0.4386(2) 0.069 Uiso 1 calc R .
C11 C 0.0544(3) 0.4978(2) 0.3448(2) 0.0535(8) Uani 1 d . .
H11A H -0.0353(3) 0.4855(2) 0.3325(2) 0.064 Uiso 1 calc R .
C12 C 0.1137(3) 0.5732(2) 0.2984(2) 0.0392(6) Uani 1 d . .
O4 O 0.0434(2) 0.62412(13) 0.23053(14) 0.0474(5) Uani 1 d . .
C13 C 0.3215(2) 0.7557(2) 0.3232(2) 0.0329(6) Uani 1 d . .
C14 C 0.4415(3) 0.7805(2) 0.3689(2) 0.0404(6) Uani 1 d . .
O5 O 0.5378(2) 0.71266(13) 0.36595(14) 0.0473(5) Uani 1 d . .
C15 C 0.4557(3) 0.8680(2) 0.4130(2) 0.0549(8) Uani 1 d . .
H15A H 0.5352(3) 0.8863(2) 0.4444(2) 0.066 Uiso 1 calc R .
C16 C 0.3462(3) 0.9275(2) 0.4085(2) 0.0565(8) Uani 1 d . .
H16A H 0.3538(3) 0.9872(2) 0.4368(2) 0.068 Uiso 1 calc R .
C17 C 0.2268(3) 0.9018(2) 0.3641(2) 0.0456(7) Uani 1 d . .
H17A H 0.1559(3) 0.9440(2) 0.3633(2) 0.055 Uiso 1 calc R .
C18 C 0.2111(3) 0.8134(2) 0.3204(2) 0.0365(6) Uani 1 d . .
O6 O 0.0915(2) 0.78621(13) 0.28262(13) 0.0418(5) Uani 1 d . .
B1 B 0.4808(3) 0.6262(2) 0.3257(2) 0.0379(7) Uani 1 d . .
B2 B 0.0650(3) 0.7205(2) 0.2042(2) 0.0370(7) Uani 1 d . .
O7 O -0.0742(2) 0.75061(14) 0.16238(14) 0.0453(5) Uani 1 d . .
C19 C -0.0902(3) 0.8407(3) 0.1102(3) 0.0650(10) Uani 1 d . .
H19A H -0.0382(3) 0.8906(3) 0.1419(3) 0.078 Uiso 1 calc R .
H19B H -0.0641(3) 0.8345(3) 0.0441(3) 0.078 Uiso 1 calc R .
C20 C -0.2319(4) 0.8600(4) 0.1136(4) 0.139(3) Uani 1 d . .
H20A H -0.2472(4) 0.9279(4) 0.1157(4) 0.166 Uiso 1 calc R .
H20B H -0.2786(4) 0.8346(4) 0.0564(4) 0.166 Uiso 1 calc R .
C21 C -0.2782(4) 0.8164(3) 0.1973(4) 0.108(2) Uani 1 d . .
H21A H -0.3690(4) 0.7953(3) 0.1857(4) 0.129 Uiso 1 calc R .
H21B H -0.2751(4) 0.8609(3) 0.2507(4) 0.129 Uiso 1 calc R .
C22 C -0.1907(3) 0.7342(3) 0.2199(3) 0.0680(10) Uani 1 d . .
H22A H -0.1655(3) 0.7320(3) 0.2883(3) 0.082 Uiso 1 calc R .
H22B H -0.2342(3) 0.6751(3) 0.2015(3) 0.082 Uiso 1 calc R .
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 C13 1.458(3) . ?
N C7 1.460(3) . ?
N C1 1.461(3) . ?
N B1 1.683(4) . ?
C1 C6 1.373(4) . ?
C1 C2 1.389(3) . ?
C2 O1 1.363(3) . ?
C2 C3 1.377(4) . ?
O1 B1 1.453(4) . ?
C3 C4 1.384(4) . ?
C4 C5 1.382(4) . ?
C5 C6 1.397(4) . ?
C6 O2 1.344(3) . ?
O2 B2 1.445(4) . ?
C7 C12 1.375(4) . ?
C7 C8 1.384(4) . ?
C8 O3 1.370(3) . ?
C8 C9 1.381(4) . ?
O3 B1 1.434(4) . ?
C9 C10 1.380(4) . ?
C10 C11 1.375(4) . ?
C11 C12 1.392(4) . ?
C12 O4 1.356(3) . ?
O4 B2 1.425(4) . ?
C13 C18 1.380(4) . ?
C13 C14 1.385(4) . ?
C14 O5 1.365(3) . ?
C14 C15 1.380(4) . ?
O5 B1 1.447(4) . ?
C15 C16 1.387(4) . ?
C16 C17 1.375(4) . ?
C17 C18 1.389(4) . ?
C18 O6 1.349(3) . ?
O6 B2 1.442(4) . ?
B2 O7 1.554(4) . ?
O7 C19 1.465(3) . ?
O7 C22 1.473(3) . ?
C19 C20 1.461(5) . ?
C20 C21 1.413(5) . ?
C21 C22 1.481(5) . ?
