#------------------------------------------------------------------------------
#$Date: 2025-08-21 22:04:39 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301851 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/15/7051503.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_7051503
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            'C13 H20 B2 Cl2 N2'
_chemical_formula_weight         296.83
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.567(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.121(3)
_cell_length_b                   7.1894(6)
_cell_length_c                   13.5772(17)
_cell_measurement_temperature    293(2)
_cell_volume                     1566.2(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.259
_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/c'
_cod_database_code               7051503
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_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
B1 B 0.65942(13) 0.2962(3) 0.64126(15) 0.0301(5) Uani 1 1 d . . .
B2 B 0.71853(13) 0.5543(3) 0.74059(15) 0.0267(4) Uani 1 1 d . . .
Cl1 Cl 0.57320(3) 0.22154(8) 0.54857(4) 0.04614(17) Uani 1 1 d . . .
Cl2 Cl 0.68318(3) 0.09558(6) 0.72827(4) 0.04313(16) Uani 1 1 d . . .
N1 N 0.63093(9) 0.4715(2) 0.70479(10) 0.0275(3) Uani 1 1 d . . .
N2 N 0.73527(10) 0.6479(2) 0.82869(11) 0.0324(4) Uani 1 1 d . . .
C1 C 0.58716(12) 0.6141(3) 0.63680(15) 0.0373(5) Uani 1 1 d . . .
H1A H 0.5850 0.7305 0.6710 0.056 Uiso 1 1 calc R . .
H1B H 0.5315 0.5726 0.6165 0.056 Uiso 1 1 calc R . .
H1C H 0.6171 0.6298 0.5796 0.056 Uiso 1 1 calc R . .
C2 C 0.57266(12) 0.4155(3) 0.77862(15) 0.0387(5) Uani 1 1 d . . .
H2A H 0.5451 0.5238 0.8009 0.058 Uiso 1 1 calc R . .
H2B H 0.6035 0.3564 0.8340 0.058 Uiso 1 1 calc R . .
H2C H 0.5320 0.3303 0.7484 0.058 Uiso 1 1 calc R . .
C3 C 0.67581(14) 0.7157(3) 0.89591(16) 0.0442(5) Uani 1 1 d . . .
H3A H 0.6219 0.7302 0.8600 0.066 Uiso 1 1 calc R . .
H3B H 0.6944 0.8335 0.9231 0.066 Uiso 1 1 calc R . .
H3C H 0.6723 0.6278 0.9485 0.066 Uiso 1 1 calc R . .
C4 C 0.82047(14) 0.6988(3) 0.86561(16) 0.0478(6) Uani 1 1 d . . .
H4A H 0.8590 0.6390 0.8262 0.072 Uiso 1 1 calc R . .
H4B H 0.8314 0.6597 0.9332 0.072 Uiso 1 1 calc R . .
H4C H 0.8270 0.8313 0.8617 0.072 Uiso 1 1 calc R . .
C5 C 0.77614(13) 0.2844(3) 0.51191(14) 0.0372(5) Uani 1 1 d . . .
H5A H 0.8234 0.3554 0.4957 0.056 Uiso 1 1 calc R . .
H5B H 0.7339 0.2863 0.4570 0.056 Uiso 1 1 calc R . .
H5C H 0.7929 0.1584 0.5261 0.056 Uiso 1 1 calc R . .
C6 C 0.74209(11) 0.3676(2) 0.60091(13) 0.0277(4) Uani 1 1 d . . .
C7 C 0.77658(10) 0.5068(2) 0.65855(12) 0.0269(4) Uani 1 1 d . . .
C8 C 0.85628(11) 0.6019(2) 0.64363(13) 0.0278(4) Uani 1 1 d . . .
C9 C 0.85995(12) 0.7950(3) 0.63814(14) 0.0348(4) Uani 1 1 d . . .
H9A H 0.8121 0.8647 0.6440 0.042 Uiso 1 1 calc R . .
C10 C 0.93352(14) 0.8846(3) 0.62417(16) 0.0455(5) Uani 1 1 d . . .
H10A H 0.9346 1.0137 0.6205 0.055 Uiso 1 1 calc R . .
C11 C 1.00526(14) 0.7851(3) 0.61556(18) 0.0521(6) Uani 1 1 d . . .
H11A H 1.0546 0.8458 0.6053 0.063 Uiso 1 1 calc R . .
C12 C 1.00288(14) 0.5957(4) 0.6222(2) 0.0567(6) Uani 1 1 d . . .
H12A H 1.0513 0.5273 0.6172 0.068 Uiso 1 1 calc R . .
C13 C 0.92956(12) 0.5039(3) 0.63636(17) 0.0436(5) Uani 1 1 d . . .
H13A H 0.9294 0.3748 0.6410 0.052 Uiso 1 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 C6 1.575(3) . ?
B1 N1 1.618(3) . ?
B1 Cl1 1.861(2) . ?
B1 Cl2 1.880(2) . ?
B2 N2 1.376(3) . ?
B2 C7 1.561(3) . ?
B2 N1 1.566(2) . ?
N1 C2 1.494(2) . ?
N1 C1 1.508(2) . ?
N2 C4 1.462(3) . ?
N2 C3 1.469(3) . ?
C5 C6 1.499(3) . ?
C6 C7 1.356(2) . ?
C7 C8 1.487(3) . ?
C8 C13 1.387(3) . ?
C8 C9 1.392(3) . ?
C9 C10 1.379(3) . ?
C10 C11 1.374(3) . ?
C11 C12 1.366(4) . ?
C12 C13 1.383(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21142499
2 PubChem 139175484
