#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/08/8100860.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_8100860
loop_
_publ_author_name
'Toury,  Berangere'
'Miele,  Philippe'
'Cornu,  David'
'Lecocq, Sylvain'
'Bonnetot, Bernard'
_publ_section_title
;
Crystal structure of 2,4,6-tri(diisopropylamino)borazine, C₁₈H₄₅B₃N₆
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              115
_journal_page_last               116
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'C18 H45 B3 N6 '
_chemical_formula_sum            'C18 H45 B3 N6'
_chemical_formula_weight         378.033
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 113.952(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.5200(10)
_cell_length_b                   11.3663(6)
_cell_length_c                   12.1710(4)
_cell_measurement_temperature    123
_cell_volume                     2467.8(2)
_exptl_crystal_density_diffrn    1.018
_cod_original_sg_symbol_H-M      'C c'
_cod_original_formula_sum        'C18 H45 B3 N6 '
_cod_database_code               8100860
loop_
_symmetry_equiv_pos_as_xyz
+X,+Y,+Z
'+X+ 1/2,+Y+ 1/2,+Z'
'+X,-Y,+Z+ 1/2'
'+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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.1281 0.35743(16) 0.3742 0.0239(4) Uani 1 d . . .
H1 H 0.0904 0.3144 0.3731 0.029 Uiso 1 calc R . .
N2 N 0.18334(15) 0.54520(17) 0.3791(3) 0.0251(4) Uani 1 d . . .
H2 H 0.1821 0.6222 0.3852 0.030 Uiso 1 calc R . .
N3 N 0.24585(14) 0.37186(16) 0.3610(2) 0.0225(4) Uani 1 d . . .
H3 H 0.2850 0.3377 0.3560 0.027 Uiso 1 calc R . .
C10 C 0.2999(2) 0.6907(2) 0.3546(3) 0.0388(6) Uani 1 d . . .
H10 H 0.3460 0.7160 0.3442 0.047 Uiso 1 calc R . .
C11 C 0.36112(19) 0.5051(3) 0.3322(3) 0.0391(7) Uani 1 d . . .
H11 H 0.3534 0.4183 0.3339 0.047 Uiso 1 calc R . .
N10 N 0.29944(16) 0.5617(2) 0.3522(3) 0.0350(5) Uani 1 d . . .
N20 N 0.19117(16) 0.1790(2) 0.3594(3) 0.0336(5) Uani 1 d . . .
N30 N 0.06523(16) 0.5334(2) 0.3991(3) 0.0350(5) Uani 1 d . . .
B2 B 0.1889(2) 0.3032(3) 0.3655(3) 0.0305(6) Uani 1 d . . .
B3 B 0.1254(2) 0.4782(3) 0.3846(3) 0.0317(6) Uani 1 d . . .
B1 B 0.2429(2) 0.4929(3) 0.3642(4) 0.0312(6) Uani 1 d . . .
C21 C 0.25606(18) 0.1149(3) 0.3555(3) 0.0382(6) Uani 1 d . . .
H21 H 0.2435 0.0293 0.3505 0.046 Uiso 1 calc R . .
C30 C 0.0642(2) 0.6623(3) 0.4125(4) 0.0432(7) Uani 1 d . . .
H30 H 0.1106 0.6933 0.4068 0.052 Uiso 1 calc R . .
C301 C -0.0023(2) 0.7195(3) 0.3110(4) 0.0613(10) Uani 1 d . . .
H30A H -0.0032 0.6946 0.2333 0.092 Uiso 1 calc R . .
H30B H 0.0026 0.8053 0.3179 0.092 Uiso 1 calc R . .
H30C H -0.0490 0.6954 0.3165 0.092 Uiso 1 calc R . .
C100 C 0.3061(2) 0.7414(3) 0.4734(4) 0.0507(8) Uani 1 d . . .
H10A H 0.3495 0.7069 0.5391 0.076 Uiso 1 calc R . .
H10B H 0.2604 0.7233 0.4851 0.076 Uiso 1 calc R . .
H10C H 0.3124 0.8270 0.4730 0.076 Uiso 1 calc R . .
C101 C 0.2332(2) 0.7433(3) 0.2493(4) 0.0571(9) Uani 1 d . . .
H10D H 0.2307 0.7095 0.1737 0.086 Uiso 1 calc R . .
H10E H 0.2394 0.8288 0.2479 0.086 Uiso 1 calc R . .
H10F H 0.1868 0.7255 0.2587 0.086 Uiso 1 calc R . .
C20 C 0.1303(2) 0.1069(2) 0.3642(3) 0.0353(6) Uani 1 d . . .
H20 H 0.0918 0.1623 0.3692 0.042 Uiso 1 calc R . .
C300 C 0.0679(3) 0.6980(4) 0.5336(4) 0.0708(11) Uani 1 d . . .
H30D H 0.1112 0.6603 0.5966 0.106 Uiso 1 calc R . .
H30E H 0.0219 0.6734 0.5411 0.106 Uiso 1 calc R . .
H30F H 0.0731 0.7837 0.5420 0.106 Uiso 1 calc R . .
C201 C 0.0917(2) 0.0337(3) 0.2513(4) 0.0538(9) Uani 1 d . . .
H20A H 0.0754 0.0851 0.1806 0.081 Uiso 1 calc R . .
H20B H 0.0480 -0.0059 0.2548 0.081 Uiso 1 calc R . .
H20C H 0.1268 -0.0252 0.2458 0.081 Uiso 1 calc R . .
C200 C 0.1555(2) 0.0291(3) 0.4755(4) 0.0506(8) Uani 1 d . . .
H20D H 0.1795 0.0777 0.5475 0.076 Uiso 1 calc R . .
H20E H 0.1913 -0.0295 0.4718 0.076 Uiso 1 calc R . .
H20F H 0.1119 -0.0110 0.4787 0.076 Uiso 1 calc R . .
C31 C 0.00133(18) 0.4691(3) 0.4029(4) 0.0380(6) Uani 1 d . . .
H31 H -0.0331 0.5292 0.4130 0.046 Uiso 1 calc R . .
C210 C 0.3264(2) 0.1324(4) 0.4710(4) 0.0534(9) Uani 1 d . . .
H21A H 0.3154 0.1122 0.5405 0.080 Uiso 1 calc R . .
H21B H 0.3424 0.2148 0.4771 0.080 Uiso 1 calc R . .
H21C H 0.3665 0.0814 0.4696 0.080 Uiso 1 calc R . .
C310 C -0.0432(2) 0.4049(3) 0.2856(4) 0.0542(9) Uani 1 d . . .
H31A H -0.0573 0.4605 0.2184 0.081 Uiso 1 calc R . .
H31B H -0.0885 0.3709 0.2886 0.081 Uiso 1 calc R . .
H31C H -0.0123 0.3420 0.2742 0.081 Uiso 1 calc R . .
C311 C 0.0240(3) 0.3867(4) 0.5109(4) 0.0597(9) Uani 1 d . . .
H31D H 0.0517 0.4311 0.5848 0.090 Uiso 1 calc R . .
H31E H 0.0558 0.3238 0.5026 0.090 Uiso 1 calc R . .
H31F H -0.0211 0.3524 0.5148 0.090 Uiso 1 calc R . .
C211 C 0.2707(2) 0.1441(3) 0.2461(4) 0.0476(8) Uani 1 d . . .
H21D H 0.2247 0.1321 0.1735 0.071 Uiso 1 calc R . .
H21E H 0.3103 0.0927 0.2433 0.071 Uiso 1 calc R . .
H21F H 0.2865 0.2264 0.2502 0.071 Uiso 1 calc R . .
C110 C 0.3600(3) 0.5333(4) 0.2101(4) 0.0662(10) Uani 1 d . . .
H11A H 0.3108 0.5133 0.1475 0.099 Uiso 1 calc R . .
H11B H 0.3988 0.4875 0.1978 0.099 Uiso 1 calc R . .
H11C H 0.3696 0.6174 0.2058 0.099 Uiso 1 calc R . .
C111 C 0.4372(2) 0.5321(4) 0.4331(4) 0.0608(10) Uani 1 d . . .
H11D H 0.4361 0.5123 0.5107 0.091 Uiso 1 calc R . .
H11E H 0.4485 0.6159 0.4316 0.091 Uiso 1 calc R . .
H11F H 0.4760 0.4853 0.4217 0.091 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
N1 B2 1.379(4) . ?
N1 B3 1.381(3) . ?
N1 H1 0.8800 . ?
N2 B1 1.382(4) . ?
N2 B3 1.387(4) . ?
N2 H2 0.8800 . ?
N3 B1 1.378(3) . ?
N3 B2 1.377(4) . ?
N3 H3 0.8800 . ?
C10 N10 1.467(4) . ?
C10 C100 1.516(5) . ?
C10 C101 1.530(5) . ?
C10 H10 1.0000 . ?
C11 N10 1.469(3) . ?
C11 C110 1.512(5) . ?
C11 C111 1.525(4) . ?
C11 H11 1.0000 . ?
N10 B1 1.407(4) . ?
N20 B2 1.416(4) . ?
N20 C20 1.465(3) . ?
N20 C21 1.478(4) . ?
N30 B3 1.406(4) . ?
N30 C31 1.463(3) . ?
N30 C30 1.474(4) . ?
C21 C211 1.508(4) . ?
C21 C210 1.528(4) . ?
C21 H21 1.0000 . ?
C30 C300 1.501(5) . ?
C30 C301 1.528(5) . ?
C30 H30 1.0000 . ?
C301 H30A 0.9800 . ?
C301 H30B 0.9800 . ?
C301 H30C 0.9800 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C101 H10F 0.9800 . ?
C20 C201 1.518(4) . ?
C20 C200 1.522(4) . ?
C20 H20 1.0000 . ?
C300 H30D 0.9800 . ?
C300 H30E 0.9800 . ?
C300 H30F 0.9800 . ?
C201 H20A 0.9800 . ?
C201 H20B 0.9800 . ?
C201 H20C 0.9800 . ?
C200 H20D 0.9800 . ?
C200 H20E 0.9800 . ?
C200 H20F 0.9800 . ?
C31 C310 1.523(5) . ?
C31 C311 1.526(5) . ?
C31 H31 1.0000 . ?
C210 H21A 0.9800 . ?
C210 H21B 0.9800 . ?
C210 H21C 0.9800 . ?
C310 H31A 0.9800 . ?
C310 H31B 0.9800 . ?
C310 H31C 0.9800 . ?
C311 H31D 0.9800 . ?
C311 H31E 0.9800 . ?
C311 H31F 0.9800 . ?
C211 H21D 0.9800 . ?
C211 H21E 0.9800 . ?
C211 H21F 0.9800 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21122323
