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#$Date: 2016-03-22 23:02:03 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179046 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/08/4300866.cif $
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#
# 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_4300866
loop_
_publ_author_name
'Gabriele Schatte'
'Tristram Chivers'
'Heikki M. Tuononen'
'Reijo Suontamo'
'Risto Laitinen'
'Jussi Valkonen'
_publ_contact_author_address
; Department of Chemistry
University of Calgary
Calgary Alberta T2N 1N4
Canada
;
_publ_contact_author_email       chivers@ucalgary.ca
_publ_contact_author_fax         '001 403 289 9488'
_publ_contact_author_name        'Dr Tristram Chivers'
_publ_contact_author_phone       '001 403 220 5741'
_publ_section_title
;
Experimental and Theoretical Investigations of Tellurium(IV) Diimides and
Imidotelluroxanes: X-ray Structures of B(C6F5)3 Adducts of
OTe(μ-NtBu)2TeNtBu, [OTe(μ-NtBu)2Te(μ-O)]2 and tBuNH2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              443
_journal_page_last               451
_journal_paper_doi               10.1021/ic048565+
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C30 H27 B F15 N3 O Te2'
_chemical_formula_sum            'C30 H27 B F15 N3 O Te2'
_chemical_formula_weight         996.56
_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                 112.4910(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.5310(2)
_cell_length_b                   13.0060(2)
_cell_length_c                   18.0770(2)
_cell_measurement_temperature    173(2)
_cell_volume                     3590.98(8)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.843
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4300866
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
Te1 Te 0.374021(11) 0.312724(15) 0.178533(10) 0.01951(6) Uani 1 1 d . . .
Te2 Te 0.428559(13) 0.433397(16) 0.052355(11) 0.02672(7) Uani 1 1 d . . .
O1 O 0.40646(12) 0.17456(15) 0.18186(11) 0.0247(4) Uani 1 1 d . . .
N1 N 0.47899(15) 0.37266(19) 0.16912(13) 0.0245(5) Uani 1 1 d . . .
N2 N 0.33067(15) 0.33557(19) 0.06152(13) 0.0243(5) Uani 1 1 d . . .
N3 N 0.48137(19) 0.3717(2) -0.01090(16) 0.0381(7) Uani 1 1 d . A .
C10 C 0.54997(19) 0.4238(2) 0.23737(18) 0.0315(7) Uani 1 1 d . . .
C11 C 0.5175(2) 0.5225(3) 0.26183(19) 0.0406(8) Uani 1 1 d . . .
H11A H 0.4695 0.5066 0.2792 0.049 Uiso 1 1 calc R . .
H11B H 0.4964 0.5696 0.2161 0.049 Uiso 1 1 calc R . .
H11C H 0.5655 0.5550 0.3059 0.049 Uiso 1 1 calc R . .
C12 C 0.5802(2) 0.3479(3) 0.3070(2) 0.0522(10) Uani 1 1 d . . .
H12A H 0.6013 0.2849 0.2906 0.063 Uiso 1 1 calc R . .
H12B H 0.5310 0.3313 0.3226 0.063 Uiso 1 1 calc R . .
H12C H 0.6276 0.3787 0.3526 0.063 Uiso 1 1 calc R . .
C13 C 0.6242(2) 0.4487(4) 0.2099(3) 0.0627(12) Uani 1 1 d . . .
H13A H 0.6452 0.3852 0.1943 0.075 Uiso 1 1 calc R . .
H13B H 0.6723 0.4815 0.2539 0.075 Uiso 1 1 calc R . .
H13C H 0.6028 0.4956 0.1641 0.075 Uiso 1 1 calc R . .
C20 C 0.23554(19) 0.3554(2) 0.01241(17) 0.0284(7) Uani 1 1 d . . .
C21 C 0.1840(2) 0.2626(3) 0.0202(2) 0.0461(9) Uani 1 1 d . . .
H21A H 0.2052 0.2011 0.0020 0.055 Uiso 1 1 calc R . .
H21B H 0.1218 0.2727 -0.0127 0.055 Uiso 1 1 calc R . .
H21C H 0.1916 0.2540 0.0763 0.055 Uiso 1 1 calc R . .
C22 C 0.2040(2) 0.4517(3) 0.0395(2) 0.0523(10) Uani 1 1 d . . .
H22A H 0.2106 0.4439 0.0955 0.063 Uiso 1 1 calc R . .
H22B H 0.1422 0.4632 0.0059 0.063 Uiso 1 1 calc R . .
H22C H 0.2388 0.5105 0.0348 0.063 Uiso 1 1 calc R . .
C23 C 0.2258(2) 0.3664(3) -0.07469(19) 0.0512(10) Uani 1 1 d . . .
H23A H 0.2463 0.3034 -0.0917 0.061 Uiso 1 1 calc R . .
H23B H 0.2607 0.4249 -0.0796 0.061 Uiso 1 1 calc R . .
H23C H 0.1641 0.3779 -0.1086 0.061 Uiso 1 1 calc R . .
C30 C 0.5045(3) 0.2619(3) -0.0177(2) 0.0496(10) Uani 1 1 d . . .
C31 C 0.5515(4) 0.2601(4) -0.0718(4) 0.111(2) Uani 1 1 d . A .
H31A H 0.5683 0.1893 -0.0777 0.133 Uiso 1 1 calc R . .
H31B H 0.6041 0.3029 -0.0496 0.133 Uiso 1 1 calc R . .
H31C H 0.5135 0.2871 -0.1242 0.133 Uiso 1 1 calc R . .
C32A C 0.4130(5) 0.2041(6) -0.0750(6) 0.075(3) Uani 0.659(12) 1 d P A 1
H32A H 0.3877 0.2400 -0.1264 0.090 Uiso 0.659(12) 1 calc PR A 1
H32B H 0.3712 0.2054 -0.0484 0.090 Uiso 0.659(12) 1 calc PR A 1
H32C H 0.4256 0.1327 -0.0840 0.090 Uiso 0.659(12) 1 calc PR A 1
C33A C 0.5366(6) 0.2030(5) 0.0569(4) 0.054(2) Uani 0.659(12) 1 d P A 1
H33A H 0.4970 0.2127 0.0851 0.065 Uiso 0.659(12) 1 calc PR A 1
H33B H 0.5954 0.2270 0.0908 0.065 Uiso 0.659(12) 1 calc PR A 1
H33C H 0.5391 0.1299 0.0448 0.065 Uiso 0.659(12) 1 calc PR A 1
C32B C 0.4567(12) 0.1879(10) -0.0033(13) 0.084(9) Uani 0.341(12) 1 d P A 2
H32D H 0.4346 0.2117 0.0368 0.101 Uiso 0.341(12) 1 calc PR A 2
H32E H 0.4931 0.1267 0.0167 0.101 Uiso 0.341(12) 1 calc PR A 2
H32F H 0.4073 0.1708 -0.0530 0.101 Uiso 0.341(12) 1 calc PR A 2
C33B C 0.6076(13) 0.2543(15) 0.0560(10) 0.112(10) Uani 0.341(12) 1 d P A 2
H33D H 0.6448 0.3079 0.0475 0.135 Uiso 0.341(12) 1 calc PR A 2
H33E H 0.6328 0.1866 0.0540 0.135 Uiso 0.341(12) 1 calc PR A 2
H33F H 0.6041 0.2640 0.1084 0.135 Uiso 0.341(12) 1 calc PR A 2
C41 C 0.45751(17) -0.0013(2) 0.24837(15) 0.0222(6) Uani 1 1 d . . .
C42 C 0.44377(19) -0.0939(2) 0.28024(17) 0.0258(7) Uani 1 1 d . . .
C43 C 0.5013(2) -0.1755(2) 0.30205(17) 0.0302(7) Uani 1 1 d . . .
C44 C 0.5802(2) -0.1651(3) 0.2935(2) 0.0386(8) Uani 1 1 d . . .
C45 C 0.5983(2) -0.0760(3) 0.2638(2) 0.0386(8) Uani 1 1 d . . .
C46 C 0.53795(19) 0.0039(2) 0.24163(17) 0.0299(7) Uani 1 1 d . . .
F42 F 0.36890(11) -0.10608(13) 0.29384(10) 0.0327(4) Uani 1 1 d . . .
F43 F 0.48220(13) -0.26262(14) 0.33196(11) 0.0445(5) Uani 1 1 d . . .
F44 F 0.63853(13) -0.24330(17) 0.31437(13) 0.0587(6) Uani 1 1 d . . .
F45 F 0.67584(13) -0.06462(18) 0.25633(15) 0.0644(7) Uani 1 1 d . . .
F46 F 0.56337(12) 0.08999(15) 0.21461(12) 0.0461(5) Uani 1 1 d . . .
C51 C 0.29303(18) 0.0302(2) 0.15395(16) 0.0218(6) Uani 1 1 d . . .
C52 C 0.21756(19) -0.0048(2) 0.16169(16) 0.0254(6) Uani 1 1 d . . .
C53 C 0.14658(19) -0.0454(2) 0.09985(19) 0.0319(7) Uani 1 1 d . . .
C54 C 0.1488(2) -0.0548(3) 0.02474(18) 0.0361(8) Uani 1 1 d . . .
C55 C 0.2230(2) -0.0264(3) 0.01431(17) 0.0339(8) Uani 1 1 d . . .
C56 C 0.29368(19) 0.0136(2) 0.07773(16) 0.0272(7) Uani 1 1 d . . .
F52 F 0.20920(10) -0.00295(13) 0.23361(9) 0.0311(4) Uani 1 1 d . . .
F53 F 0.07554(12) -0.07905(16) 0.11241(12) 0.0473(5) Uani 1 1 d . . .
F54 F 0.07940(13) -0.09377(17) -0.03623(11) 0.0531(6) Uani 1 1 d . . .
F55 F 0.22853(14) -0.03792(17) -0.05789(10) 0.0498(5) Uani 1 1 d . . .
F56 F 0.36491(12) 0.03676(15) 0.06280(10) 0.0372(4) Uani 1 1 d . . .
C61 C 0.36323(17) 0.1310(2) 0.30154(16) 0.0221(6) Uani 1 1 d . . .
C62 C 0.42329(18) 0.1227(2) 0.37979(17) 0.0260(7) Uani 1 1 d . . .
C63 C 0.4071(2) 0.1556(2) 0.44578(17) 0.0315(7) Uani 1 1 d . . .
C64 C 0.3282(2) 0.1989(2) 0.43589(18) 0.0313(7) Uani 1 1 d . . .
C65 C 0.2675(2) 0.2137(2) 0.35959(18) 0.0291(7) Uani 1 1 d . . .
C66 C 0.28661(18) 0.1811(2) 0.29516(16) 0.0226(6) Uani 1 1 d . . .
F62 F 0.50319(11) 0.08126(15) 0.39622(10) 0.0388(5) Uani 1 1 d . . .
F63 F 0.46822(13) 0.14179(17) 0.52003(10) 0.0484(5) Uani 1 1 d . . .
F64 F 0.31015(14) 0.22561(16) 0.49941(11) 0.0471(5) Uani 1 1 d . . .
F65 F 0.18986(12) 0.25769(15) 0.34834(11) 0.0418(5) Uani 1 1 d . . .
F66 F 0.22489(10) 0.20046(13) 0.22146(9) 0.0304(4) Uani 1 1 d . . .
B1 B 0.3797(2) 0.0863(3) 0.22231(19) 0.0208(7) Uani 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
Te1 O1 1.8696(19) . ?
Te1 N1 1.968(2) . ?
Te1 N2 1.979(2) . ?
Te1 Te2 3.1705(2) . ?
Te2 N3 1.865(2) . ?
Te2 N1 2.104(2) . ?
Te2 N2 2.114(2) . ?
O1 B1 1.515(4) . ?
N1 C10 1.494(4) . ?
N2 C20 1.503(4) . ?
N3 C30 1.496(4) . ?
C10 C11 1.522(4) . ?
C10 C13 1.524(5) . ?
C10 C12 1.526(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C20 C22 1.509(4) . ?
C20 C21 1.514(5) . ?
C20 C23 1.527(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C30 C32B 1.333(12) . ?
C30 C31 1.462(5) . ?
C30 C33A 1.463(7) . ?
C30 C32A 1.652(8) . ?
C30 C33B 1.718(16) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C41 C46 1.383(4) . ?
C41 C42 1.391(4) . ?
C41 B1 1.646(4) . ?
C42 F42 1.360(3) . ?
C42 C43 1.378(4) . ?
C43 F43 1.344(4) . ?
C43 C44 1.377(5) . ?
C44 F44 1.353(4) . ?
C44 C45 1.358(5) . ?
C45 F45 1.347(4) . ?
C45 C46 1.390(4) . ?
C46 F46 1.351(3) . ?
C51 C52 1.384(4) . ?
C51 C56 1.399(4) . ?
C51 B1 1.661(4) . ?
C52 F52 1.359(3) . ?
C52 C53 1.379(4) . ?
C53 F53 1.351(3) . ?
C53 C54 1.378(4) . ?
C54 F54 1.350(3) . ?
C54 C55 1.361(5) . ?
C55 F55 1.351(3) . ?
C55 C56 1.388(4) . ?
C56 F56 1.339(3) . ?
C61 C62 1.387(4) . ?
C61 C66 1.390(4) . ?
C61 B1 1.662(4) . ?
C62 F62 1.350(3) . ?
C62 C63 1.386(4) . ?
C63 F63 1.348(3) . ?
C63 C64 1.368(4) . ?
C64 F64 1.338(3) . ?
C64 C65 1.374(4) . ?
C65 F65 1.347(3) . ?
C65 C66 1.385(4) . ?
C66 F66 1.356(3) . ?
