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#$Date: 2018-08-29 03:22:13 +0300 (Wed, 29 Aug 2018) $
#$Revision: 210211 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/03/4300341.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_4300341
loop_
_publ_author_name
'Konu, Jari'
'Chivers, Tristram'
'Schatte, Gabriele'
'Parvez, Masood'
'Laitinen, Risto S.'
_publ_section_title
;
 Formation of N--I Charge-Transfer Bonds and Ion Pairs in Polyiodides with
 Imidotellurium Cations
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2973
_journal_page_last               2982
_journal_paper_doi               10.1021/ic050058k
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C13 H30 I3 N3 O Te2'
_chemical_formula_weight         880.30
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                104.44(3)
_cell_angle_beta                 101.61(3)
_cell_angle_gamma                93.68(3)
_cell_formula_units_Z            2
_cell_length_a                   9.943(2)
_cell_length_b                   9.957(2)
_cell_length_c                   12.931(3)
_cell_measurement_temperature    173(2)
_cell_volume                     1205.5(4)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    2.425
_cod_duplicate_entry             4301066
_cod_database_code               4300341
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
I1 I 0.34936(4) 0.48719(5) 0.27830(3) 0.03922(12) Uani 1 1 d . . .
I2 I 0.34297(4) 0.74881(4) 0.20158(3) 0.02963(11) Uani 1 1 d . . .
I3 I 0.34847(5) 0.99900(4) 0.13186(3) 0.04070(12) Uani 1 1 d . . .
Te1 Te 0.15631(4) 0.46933(4) 0.51983(3) 0.02253(10) Uani 1 1 d . . .
Te2 Te 0.29568(3) 0.36359(4) 0.72339(3) 0.01966(10) Uani 1 1 d . . .
O1 O -0.0263(4) 0.3712(4) 0.4748(3) 0.0268(9) Uani 1 1 d . . .
N1 N 0.2089(4) 0.5260(4) 0.6846(3) 0.0218(10) Uani 1 1 d . . .
N2 N 0.2220(4) 0.2907(4) 0.5652(3) 0.0234(10) Uani 1 1 d . . .
N3 N 0.1461(4) 0.2812(5) 0.7758(3) 0.0250(10) Uani 1 1 d . . .
C10 C 0.2296(5) 0.6697(5) 0.7637(4) 0.0229(12) Uani 1 1 d . . .
C11 C 0.0925(6) 0.6985(6) 0.7962(5) 0.0304(14) Uani 1 1 d . . .
H11A H 0.0220 0.6978 0.7310 0.037 Uiso 1 1 calc R . .
H11B H 0.1046 0.7901 0.8495 0.037 Uiso 1 1 calc R . .
H11C H 0.0630 0.6260 0.8290 0.037 Uiso 1 1 calc R . .
C12 C 0.2805(6) 0.7786(6) 0.7098(5) 0.0346(15) Uani 1 1 d . . .
H12A H 0.3682 0.7562 0.6902 0.042 Uiso 1 1 calc R . .
H12B H 0.2943 0.8716 0.7613 0.042 Uiso 1 1 calc R . .
H12C H 0.2115 0.7772 0.6436 0.042 Uiso 1 1 calc R . .
C13 C 0.3393(6) 0.6703(6) 0.8649(5) 0.0349(14) Uani 1 1 d . . .
H13A H 0.4271 0.6520 0.8438 0.042 Uiso 1 1 calc R . .
H13B H 0.3099 0.5976 0.8974 0.042 Uiso 1 1 calc R . .
H13C H 0.3515 0.7617 0.9184 0.042 Uiso 1 1 calc R . .
C20 C 0.2636(6) 0.1644(6) 0.4948(4) 0.0246(12) Uani 1 1 d . . .
C21 C 0.1609(6) 0.1282(6) 0.3849(5) 0.0347(15) Uani 1 1 d . . .
H21A H 0.1672 0.2053 0.3510 0.042 Uiso 1 1 calc R . .
H21B H 0.0671 0.1127 0.3959 0.042 Uiso 1 1 calc R . .
H21C H 0.1823 0.0431 0.3370 0.042 Uiso 1 1 calc R . .
C22 C 0.2557(7) 0.0457(6) 0.5494(5) 0.0422(17) Uani 1 1 d . . .
H22A H 0.1619 0.0290 0.5600 0.051 Uiso 1 1 calc R . .
H22B H 0.3215 0.0713 0.6207 0.051 Uiso 1 1 calc R . .
H22C H 0.2789 -0.0393 0.5028 0.051 Uiso 1 1 calc R . .
C23 C 0.4095(6) 0.1917(6) 0.4778(5) 0.0331(14) Uani 1 1 d . . .
H23A H 0.4135 0.2681 0.4428 0.040 Uiso 1 1 calc R . .
H23B H 0.4329 0.1070 0.4308 0.040 Uiso 1 1 calc R . .
H23C H 0.4757 0.2174 0.5488 0.040 Uiso 1 1 calc R . .
C30 C 0.1666(5) 0.2549(6) 0.8865(4) 0.0225(12) Uani 1 1 d . . .
C31 C 0.3201(5) 0.2676(7) 0.9374(5) 0.0347(15) Uani 1 1 d . . .
H31A H 0.3637 0.1995 0.8901 0.042 Uiso 1 1 calc R . .
H31B H 0.3327 0.2494 1.0097 0.042 Uiso 1 1 calc R . .
H31C H 0.3630 0.3621 0.9455 0.042 Uiso 1 1 calc R . .
C32 C 0.0997(7) 0.1073(6) 0.8741(5) 0.0382(15) Uani 1 1 d . . .
H32A H 0.1429 0.0392 0.8263 0.046 Uiso 1 1 calc R . .
H32B H 0.0006 0.0992 0.8418 0.046 Uiso 1 1 calc R . .
H32C H 0.1130 0.0889 0.9463 0.046 Uiso 1 1 calc R . .
C33 C 0.1001(6) 0.3613(6) 0.9614(5) 0.0371(15) Uani 1 1 d . . .
H33A H 0.0009 0.3536 0.9294 0.045 Uiso 1 1 calc R . .
H33B H 0.1432 0.4557 0.9693 0.045 Uiso 1 1 calc R . .
H33C H 0.1136 0.3429 1.0335 0.045 Uiso 1 1 calc R . .
C41 C 0.0024(6) 0.2742(7) 0.7147(5) 0.0345(15) Uani 1 1 d . . .
H41A H 0.0027 0.2923 0.6436 0.041 Uiso 1 1 calc R . .
H41B H -0.0447 0.3445 0.7567 0.041 Uiso 1 1 calc R . .
H41C H -0.0463 0.1810 0.7030 0.041 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
I1 I2 3.0098(9) . ?
I2 I3 2.8538(9) . ?
Te1 O1 1.911(4) . ?
Te1 N1 2.012(4) . ?
Te1 O1 2.107(3) 2_566 ?
Te1 N2 2.110(4) . ?
Te1 Te1 3.1712(10) 2_566 ?
Te1 Te2 3.1716(10) . ?
Te2 N2 1.959(4) . ?
Te2 N3 1.967(4) . ?
Te2 N1 2.005(4) . ?
O1 Te1 2.107(3) 2_566 ?
N1 C10 1.511(7) . ?
N2 C20 1.493(6) . ?
N3 C41 1.476(7) . ?
N3 C30 1.495(6) . ?
C10 C13 1.524(7) . ?
C10 C11 1.529(7) . ?
C10 C12 1.538(7) . ?
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 C21 1.518(8) . ?
C20 C22 1.525(7) . ?
C20 C23 1.529(7) . ?
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 C31 1.520(7) . ?
C30 C33 1.527(7) . ?
C30 C32 1.530(8) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
