#------------------------------------------------------------------------------
#$Date: 2025-08-21 22:04:39 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301851 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/15/7051505.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_7051505
loop_
_publ_author_name
'Anderson, Kirsty M.'
'Lesley, M. J. Gerald'
'Norman, Nicholas C.'
'Orpen, A. Guy'
'Starbuck, Johnathan'
_publ_section_title
;
The Platinum Catalysed Diboration of Alkynes Using 1,2-
B₂Cl₂(NMe₂)₂:
Formation of 1-Azonia-2-Borata-5-Borole Derivatives
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1053
_journal_page_last               1055
_journal_paper_doi               10.1039/a907255a
_journal_volume                  23
_journal_year                    1999
_chemical_formula_sum            'C20 H26 B2 Cl2 N2 O2'
_chemical_formula_weight         418.95
_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                 92.185(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.870(3)
_cell_length_b                   12.404(2)
_cell_length_c                   16.086(3)
_cell_measurement_temperature    173(2)
_cell_volume                     2167.3(7)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.284
_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               7051505
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
B1 B 0.8811(2) 0.3031(2) 0.15557(14) 0.0276(5) Uani 1 d . .
B2 B 0.9210(2) 0.4911(2) 0.19182(14) 0.0261(5) Uani 1 d . .
Cl1 Cl 0.97047(5) 0.28317(5) 0.05872(3) 0.0374(2) Uani 1 d . .
Cl2 Cl 0.76286(5) 0.19554(4) 0.15855(4) 0.0387(2) Uani 1 d . .
N1 N 0.8159(2) 0.42105(13) 0.15112(10) 0.0277(4) Uani 1 d . .
N2 N 0.9400(2) 0.59727(13) 0.17057(10) 0.0303(4) Uani 1 d . .
O1 O 1.12584(14) -0.06033(11) 0.41364(9) 0.0353(4) Uani 1 d . .
O2 O 1.25246(14) 0.58334(13) 0.54026(9) 0.0401(4) Uani 1 d . .
C1 C 0.7100(2) 0.4271(2) 0.20907(14) 0.0380(6) Uani 1 d . .
H1A H 0.6837(8) 0.5023(2) 0.2145(7) 0.057 Uiso 1 calc R .
H1B H 0.7364(4) 0.3991(10) 0.2639(3) 0.057 Uiso 1 calc R .
H1C H 0.6411(5) 0.3838(9) 0.1864(4) 0.057 Uiso 1 calc R .
C2 C 0.7669(2) 0.4471(2) 0.06466(14) 0.0421(6) Uani 1 d . .
H2A H 0.7054(10) 0.5047(9) 0.0674(2) 0.063 Uiso 1 calc R .
H2B H 0.7287(13) 0.3827(4) 0.0397(4) 0.063 Uiso 1 calc R .
H2C H 0.8347(3) 0.4710(12) 0.0307(3) 0.063 Uiso 1 calc R .
C3 C 0.8510(2) 0.6701(2) 0.12917(14) 0.0404(6) Uani 1 d . .
H3A H 0.7691(3) 0.6369(5) 0.1280(8) 0.061 Uiso 1 calc R .
H3B H 0.8755(8) 0.6837(10) 0.0721(3) 0.061 Uiso 1 calc R .
H3C H 0.8488(10) 0.7384(5) 0.1597(5) 0.061 Uiso 1 calc R .
C4 C 1.0557(2) 0.6530(2) 0.1920(2) 0.0445(6) Uani 1 d . .
H4A H 1.1151(5) 0.6015(3) 0.2164(9) 0.067 Uiso 1 calc R .
H4B H 1.0406(3) 0.7103(8) 0.2323(7) 0.067 Uiso 1 calc R .
H4C H 1.0889(7) 0.6845(10) 0.1417(2) 0.067 Uiso 1 calc R .
C5 C 1.2042(2) -0.1382(2) 0.3776(2) 0.0459(6) Uani 1 d . .
H5A H 1.2255(12) -0.1940(7) 0.4189(3) 0.069 Uiso 1 calc R .
H5B H 1.2794(7) -0.1028(3) 0.3599(9) 0.069 Uiso 1 calc R .
H5C H 1.1614(6) -0.1713(9) 0.3294(6) 0.069 Uiso 1 calc R .
C6 C 1.0931(2) 0.0285(2) 0.36639(12) 0.0261(5) Uani 1 d . .
C7 C 1.0304(2) 0.1088(2) 0.40757(13) 0.0274(5) Uani 1 d . .
H7A H 1.0132(2) 0.1003(2) 0.46467(13) 0.033 Uiso 1 calc R .
C8 C 0.9928(2) 0.2010(2) 0.36551(12) 0.0263(5) Uani 1 d . .
H8A H 0.9508(2) 0.2558(2) 0.39436(12) 0.032 Uiso 1 calc R .
C9 C 1.0157(2) 0.2150(2) 0.28133(12) 0.0237(4) Uani 1 d . .
C10 C 1.0762(2) 0.1325(2) 0.24088(13) 0.0304(5) Uani 1 d . .
H10A H 1.0906(2) 0.1393(2) 0.18323(13) 0.037 Uiso 1 calc R .
C11 C 1.1161(2) 0.0403(2) 0.28315(13) 0.0302(5) Uani 1 d . .
H11A H 1.1590(2) -0.0144(2) 0.25476(13) 0.036 Uiso 1 calc R .
C12 C 0.9704(2) 0.3122(2) 0.23536(12) 0.0235(4) Uani 1 d . .
C13 C 0.9931(2) 0.4165(2) 0.25565(12) 0.0251(5) Uani 1 d . .
C14 C 1.0672(2) 0.4562(2) 0.32949(12) 0.0252(5) Uani 1 d . .
C15 C 1.0241(2) 0.5445(2) 0.37377(13) 0.0329(5) Uani 1 d . .
H15A H 0.9492(2) 0.5780(2) 0.35549(13) 0.040 Uiso 1 calc R .
C16 C 1.0866(2) 0.5843(2) 0.44300(13) 0.0355(5) Uani 1 d . .
H16A H 1.0541(2) 0.6437(2) 0.47226(13) 0.043 Uiso 1 calc R .
C17 C 1.1971(2) 0.5380(2) 0.47035(13) 0.0301(5) Uani 1 d . .
C18 C 1.2422(2) 0.4502(2) 0.42787(13) 0.0291(5) Uani 1 d . .
H18A H 1.3173(2) 0.4173(2) 0.44616(13) 0.035 Uiso 1 calc R .
C19 C 1.1770(2) 0.4102(2) 0.35829(12) 0.0267(5) Uani 1 d . .
H19A H 1.2087(2) 0.3498(2) 0.32979(12) 0.032 Uiso 1 calc R .
C20 C 1.3752(2) 0.5502(2) 0.56075(14) 0.0379(6) Uani 1 d . .
H20A H 1.4054(5) 0.5882(8) 0.6109(5) 0.057 Uiso 1 calc R .
H20B H 1.4280(3) 0.5672(10) 0.5145(4) 0.057 Uiso 1 calc R .
H20C H 1.3767(3) 0.4723(3) 0.5710(9) 0.057 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
B1 C12 1.584(3) . ?
B1 N1 1.626(3) . ?
B1 Cl2 1.854(2) . ?
B1 Cl1 1.884(2) . ?
B2 N2 1.378(3) . ?
B2 N1 1.559(3) . ?
B2 C13 1.569(3) . ?
N1 C2 1.505(3) . ?
N1 C1 1.511(3) . ?
N2 C3 1.465(3) . ?
N2 C4 1.465(3) . ?
O1 C6 1.378(2) . ?
O1 C5 1.425(3) . ?
O2 C17 1.375(2) . ?
O2 C20 1.423(3) . ?
C6 C11 1.379(3) . ?
C6 C7 1.389(3) . ?
C7 C8 1.383(3) . ?
C8 C9 1.397(3) . ?
C9 C10 1.391(3) . ?
C9 C12 1.489(3) . ?
C10 C11 1.392(3) . ?
C12 C13 1.354(3) . ?
C13 C14 1.493(3) . ?
C14 C19 1.387(3) . ?
C14 C15 1.397(3) . ?
C15 C16 1.374(3) . ?
C16 C17 1.388(3) . ?
C17 C18 1.385(3) . ?
C18 C19 1.393(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21142498
2 PubChem 139175485
