#------------------------------------------------------------------------------
#$Date: 2025-08-04 10:03:09 +0300 (Mon, 04 Aug 2025) $
#$Revision: 301442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/14/7051494.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_7051494
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              961
_journal_page_last               963
_journal_paper_doi               10.1039/a906292k
_journal_volume                  23
_journal_year                    1999
_chemical_formula_sum            'C17 H26 B N6 Tl'
_chemical_formula_weight         529.62
_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                 99.770(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.300(3)
_cell_length_b                   10.286(3)
_cell_length_c                   18.917(5)
_cell_measurement_temperature    233(2)
_cell_volume                     1975.1(10)
_diffrn_ambient_temperature      233(2)
_exptl_crystal_density_diffrn    1.781
_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               7051494
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_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
Tl Tl 0.74925(2) 0.009703(19) 0.225524(12) 0.04337(11) Uani 1 1 d . . .
B B 0.9900(6) 0.1860(5) 0.3579(3) 0.0293(12) Uani 1 1 d . . .
N11 N 1.0270(4) 0.0397(4) 0.3549(2) 0.0310(9) Uani 1 1 d . . .
N12 N 0.9639(4) -0.0454(4) 0.3060(2) 0.0354(10) Uani 1 1 d . . .
N21 N 0.8530(4) 0.2029(4) 0.3776(2) 0.0337(10) Uani 1 1 d . . .
N22 N 0.7404(4) 0.1538(4) 0.3367(2) 0.0397(11) Uani 1 1 d . . .
N31 N 1.0004(4) 0.2546(4) 0.2869(2) 0.0278(9) Uani 1 1 d . . .
N32 N 0.9208(4) 0.2134(4) 0.2252(2) 0.0310(9) Uani 1 1 d . . .
C11 C 1.0244(6) -0.1587(5) 0.3197(3) 0.0433(14) Uani 1 1 d . . .
H11A H 1.0009 -0.2354 0.2936 0.052 Uiso 1 1 calc R . .
C12 C 1.1259(6) -0.1496(5) 0.3770(4) 0.0528(16) Uani 1 1 d . . .
H12A H 1.1837 -0.2158 0.3969 0.063 Uiso 1 1 calc R . .
C13 C 1.1240(6) -0.0218(5) 0.3987(4) 0.0447(14) Uani 1 1 d . . .
H13A H 1.1809 0.0158 0.4374 0.054 Uiso 1 1 calc R . .
C21 C 0.6419(6) 0.1937(6) 0.3689(3) 0.0472(15) Uani 1 1 d . . .
H21A H 0.5528 0.1732 0.3529 0.057 Uiso 1 1 calc R . .
C22 C 0.6864(7) 0.2688(6) 0.4287(4) 0.0560(17) Uani 1 1 d . . .
H22A H 0.6364 0.3089 0.4598 0.067 Uiso 1 1 calc R . .
C23 C 0.8207(7) 0.2714(5) 0.4322(3) 0.0487(15) Uani 1 1 d . . .
H23A H 0.8806 0.3147 0.4674 0.058 Uiso 1 1 calc R . .
C31 C 0.9491(5) 0.2867(4) 0.1714(3) 0.0293(11) Uani 1 1 d . . .
C32 C 1.0461(5) 0.3771(4) 0.1982(3) 0.0310(11) Uani 1 1 d . . .
H32A H 1.0826 0.4404 0.1716 0.037 Uiso 1 1 calc R . .
C33 C 1.0785(5) 0.3559(4) 0.2717(3) 0.0280(10) Uani 1 1 d . . .
C41 C 1.1835(5) 0.4245(4) 0.3246(3) 0.0304(11) Uani 1 1 d . . .
C42 C 1.2423(5) 0.5345(5) 0.2840(3) 0.0439(14) Uani 1 1 d . . .
H42A H 1.2823 0.4973 0.2458 0.066 Uiso 1 1 calc R . .
H42B H 1.3086 0.5811 0.3170 0.066 Uiso 1 1 calc R . .
H42C H 1.1728 0.5941 0.2638 0.066 Uiso 1 1 calc R . .
C43 C 1.2966(5) 0.3302(5) 0.3525(3) 0.0402(13) Uani 1 1 d . . .
H43A H 1.2636 0.2603 0.3789 0.060 Uiso 1 1 calc R . .
H43B H 1.3656 0.3765 0.3838 0.060 Uiso 1 1 calc R . .
H43C H 1.3318 0.2944 0.3122 0.060 Uiso 1 1 calc R . .
C44 C 1.1297(6) 0.4870(4) 0.3869(3) 0.0401(13) Uani 1 1 d . . .
H44A H 1.0597 0.5472 0.3683 0.060 Uiso 1 1 calc R . .
H44B H 1.1999 0.5336 0.4173 0.060 Uiso 1 1 calc R . .
H44C H 1.0954 0.4200 0.4148 0.060 Uiso 1 1 calc R . .
C51 C 0.8851(5) 0.2648(5) 0.0936(3) 0.0334(11) Uani 1 1 d . . .
C52 C 0.7349(6) 0.2805(6) 0.0845(3) 0.0521(16) Uani 1 1 d . . .
H52A H 0.7010 0.2256 0.1189 0.078 Uiso 1 1 calc R . .
H52B H 0.6952 0.2553 0.0362 0.078 Uiso 1 1 calc R . .
H52C H 0.7136 0.3706 0.0926 0.078 Uiso 1 1 calc R . .
C53 C 0.9218(6) 0.1278(5) 0.0708(3) 0.0503(15) Uani 1 1 d . . .
H53A H 1.0166 0.1219 0.0740 0.075 Uiso 1 1 calc R . .
H53B H 0.8795 0.1116 0.0218 0.075 Uiso 1 1 calc R . .
H53C H 0.8926 0.0637 0.1023 0.075 Uiso 1 1 calc R . .
C54 C 0.9365(6) 0.3648(5) 0.0452(3) 0.0473(15) Uani 1 1 d . . .
H54A H 0.9110 0.4514 0.0578 0.071 Uiso 1 1 calc R . .
H54B H 0.8994 0.3471 -0.0045 0.071 Uiso 1 1 calc R . .
H54C H 1.0318 0.3594 0.0515 0.071 Uiso 1 1 calc R . .
H1 H 1.059(4) 0.231(4) 0.398(2) 0.017(11) Uiso 1 1 d . . .
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
Tl N12 2.526(4) . ?
Tl N22 2.588(4) . ?
Tl N32 2.741(4) . ?
B N21 1.529(7) . ?
B N31 1.537(6) . ?
B N11 1.556(6) . ?
N11 C13 1.343(7) . ?
N11 N12 1.357(6) . ?
N12 C11 1.326(6) . ?
N21 C23 1.338(7) . ?
N21 N22 1.376(6) . ?
N22 C21 1.333(7) . ?
N31 N32 1.374(5) . ?
N31 C33 1.376(6) . ?
N32 C31 1.337(6) . ?
C11 C12 1.375(9) . ?
C12 C13 1.378(7) . ?
C21 C22 1.383(9) . ?
C22 C23 1.374(9) . ?
C31 C32 1.395(7) . ?
C31 C51 1.524(7) . ?
C32 C33 1.390(7) . ?
C33 C41 1.518(6) . ?
C41 C44 1.527(7) . ?
C41 C43 1.538(7) . ?
C41 C42 1.548(7) . ?
C51 C54 1.531(7) . ?
C51 C52 1.535(8) . ?
C51 C53 1.539(7) . ?
