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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/4/30/03/4300340.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_4300340
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            'C18 H40.11 I9.89 N5 Te2'
_chemical_formula_weight         1836.27
_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                91.75(3)
_cell_angle_beta                 105.24(3)
_cell_angle_gamma                102.45(3)
_cell_formula_units_Z            2
_cell_length_a                   10.332(2)
_cell_length_b                   13.185(3)
_cell_length_c                   17.050(3)
_cell_measurement_temperature    173(2)
_cell_volume                     2178.9(8)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    2.799
_cod_duplicate_entry             4301065
_cod_database_code               4300340
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
Te1 Te 0.29494(5) 0.30263(4) 0.18936(3) 0.02951(13) Uani 1 1 d . A .
Te2 Te 0.19165(5) 0.19532(4) 0.32899(3) 0.03016(13) Uani 1 1 d . . .
N1 N 0.4899(7) 0.3634(5) 0.2215(4) 0.0362(16) Uani 1 1 d . . .
H1 H 0.5357 0.3489 0.2694 0.043 Uiso 1 1 calc R A .
C10 C 0.5736(9) 0.4314(6) 0.1764(5) 0.040(2) Uani 1 1 d . A .
C11 C 0.4767(10) 0.4592(7) 0.0990(5) 0.049(2) Uani 1 1 d . . .
H11A H 0.4138 0.4968 0.1146 0.059 Uiso 1 1 calc R A .
H11B H 0.4232 0.3951 0.0647 0.059 Uiso 1 1 calc R . .
H11C H 0.5314 0.5034 0.0685 0.059 Uiso 1 1 calc R . .
C12 C 0.6487(10) 0.5320(7) 0.2311(6) 0.063(3) Uani 1 1 d . . .
H12A H 0.5810 0.5669 0.2439 0.075 Uiso 1 1 calc R A .
H12B H 0.7051 0.5782 0.2026 0.075 Uiso 1 1 calc R . .
H12C H 0.7081 0.5155 0.2817 0.075 Uiso 1 1 calc R . .
C13 C 0.6734(11) 0.3746(10) 0.1553(7) 0.070(3) Uani 1 1 d . . .
H13A H 0.6221 0.3107 0.1201 0.084 Uiso 1 1 calc R A .
H13B H 0.7325 0.3567 0.2055 0.084 Uiso 1 1 calc R . .
H13C H 0.7306 0.4195 0.1265 0.084 Uiso 1 1 calc R . .
N2 N 0.2536(6) 0.3379(5) 0.2945(4) 0.0303(15) Uani 1 1 d . A .
C20 C 0.2011(8) 0.4322(6) 0.3123(5) 0.0360(19) Uani 1 1 d . . .
C21 C 0.2030(10) 0.4336(8) 0.4010(5) 0.053(3) Uani 1 1 d . A .
H21A H 0.2957 0.4328 0.4345 0.064 Uiso 1 1 calc R . .
H21B H 0.1369 0.3720 0.4090 0.064 Uiso 1 1 calc R . .
H21C H 0.1775 0.4968 0.4173 0.064 Uiso 1 1 calc R . .
C22 C 0.0643(9) 0.4327(7) 0.2567(5) 0.051(3) Uani 1 1 d . A .
H22A H 0.0698 0.4313 0.2001 0.062 Uiso 1 1 calc R . .
H22B H 0.0364 0.4959 0.2704 0.062 Uiso 1 1 calc R . .
H22C H -0.0037 0.3711 0.2627 0.062 Uiso 1 1 calc R . .
C23 C 0.3106(11) 0.5265(7) 0.3020(8) 0.069(3) Uani 1 1 d . A .
H23A H 0.4002 0.5255 0.3395 0.083 Uiso 1 1 calc R . .
H23B H 0.2845 0.5911 0.3143 0.083 Uiso 1 1 calc R . .
H23C H 0.3170 0.5228 0.2457 0.083 Uiso 1 1 calc R . .
N3 N 0.3041(6) 0.1749(5) 0.2509(4) 0.0285(14) Uani 1 1 d . A .
C30 C 0.3097(8) 0.0696(6) 0.2172(5) 0.0327(19) Uani 1 1 d . . .
C31 C 0.1721(8) 0.0127(6) 0.1585(5) 0.037(2) Uani 1 1 d . A .
H31A H 0.1005 0.0018 0.1874 0.044 Uiso 1 1 calc R . .
H31B H 0.1805 -0.0550 0.1376 0.044 Uiso 1 1 calc R . .
H31C H 0.1471 0.0546 0.1129 0.044 Uiso 1 1 calc R . .
C32 C 0.3482(10) 0.0076(7) 0.2913(5) 0.052(2) Uani 1 1 d . A .
H32A H 0.4365 0.0452 0.3284 0.062 Uiso 1 1 calc R . .
H32B H 0.3562 -0.0613 0.2727 0.062 Uiso 1 1 calc R . .
H32C H 0.2764 -0.0007 0.3200 0.062 Uiso 1 1 calc R . .
C33 C 0.4236(8) 0.0883(6) 0.1737(5) 0.042(2) Uani 1 1 d . A .
H33A H 0.5109 0.1249 0.2123 0.050 Uiso 1 1 calc R . .
H33B H 0.3995 0.1308 0.1283 0.050 Uiso 1 1 calc R . .
H33C H 0.4333 0.0212 0.1527 0.050 Uiso 1 1 calc R . .
C40 C 0.3041(9) 0.1618(7) 0.5081(5) 0.043(2) Uani 1 1 d . . .
C41 C 0.3955(11) 0.0865(9) 0.5357(6) 0.065(3) Uani 1 1 d . A .
H41A H 0.3739 0.0295 0.4927 0.079 Uiso 1 1 calc R . .
H41B H 0.3791 0.0579 0.5856 0.079 Uiso 1 1 calc R . .
H41C H 0.4924 0.1233 0.5467 0.079 Uiso 1 1 calc R . .
C42 C 0.1524(9) 0.1027(9) 0.4898(6) 0.063(3) Uani 1 1 d . A .
H42A H 0.1336 0.0440 0.4486 0.075 Uiso 1 1 calc R . .
H42B H 0.0925 0.1500 0.4692 0.075 Uiso 1 1 calc R . .
H42C H 0.1342 0.0763 0.5399 0.075 Uiso 1 1 calc R . .
C43 C 0.3353(12) 0.2501(8) 0.5742(6) 0.067(3) Uani 1 1 d . A .
H43A H 0.2749 0.2979 0.5560 0.080 Uiso 1 1 calc R . .
H43B H 0.4318 0.2881 0.5853 0.080 Uiso 1 1 calc R . .
H43C H 0.3193 0.2216 0.6242 0.080 Uiso 1 1 calc R . .
N11 N 0.0000(8) 0.1997(6) 0.1560(5) 0.0445(18) Uani 1 1 d . . .
C1 C -0.1056(10) 0.1600(6) 0.1152(5) 0.036(2) Uani 1 1 d . . .
C2 C -0.2411(10) 0.1055(8) 0.0635(7) 0.069(3) Uani 1 1 d . . .
H2A H -0.2596 0.1359 0.0111 0.082 Uiso 1 1 calc R . .
H2B H -0.3119 0.1125 0.0906 0.082 Uiso 1 1 calc R . .
H2C H -0.2427 0.0315 0.0541 0.082 Uiso 1 1 calc R . .
N4A N 0.3319(7) 0.2072(5) 0.4324(4) 0.0392(17) Uani 0.8828(14) 1 d P A 1
I1A I 0.53726(6) 0.28698(5) 0.43816(3) 0.03393(18) Uani 0.8828(14) 1 d P A 1
I2A I 0.83118(6) 0.39067(5) 0.42516(4) 0.03615(19) Uani 0.8828(14) 1 d P A 1
I3A I 0.82141(16) 0.17436(13) 0.34498(13) 0.0372(3) Uani 0.8828(14) 1 d P A 1
I4A I 0.8375(3) -0.01695(19) 0.2787(2) 0.0469(5) Uani 0.8828(14) 1 d P A 1
I5A I 0.92941(12) 0.28593(9) 0.61212(8) 0.0486(3) Uani 0.8828(14) 1 d P A 1
I6A I 1.01583(6) 0.24369(4) 0.77107(3) 0.04178(15) Uani 0.8828(14) 1 d P A 1
I7A I 1.16381(6) 0.19220(4) 0.96585(3) 0.04144(15) Uani 0.8828(14) 1 d P A 1
I8A I 1.43292(6) 0.22303(4) 0.91070(3) 0.04315(16) Uani 0.8828(14) 1 d P A 1
I9A I 1.6676(2) 0.2558(3) 0.8542(2) 0.0630(7) Uani 0.8828(14) 1 d P A 1
I10A I 1.05694(6) 0.41705(5) 0.99091(4) 0.04836(17) Uani 0.8828(14) 1 d P . 1
N4B N 0.3319(7) 0.2072(5) 0.4324(4) 0.0392(17) Uani 0.1172(14) 1 d P A 2
H4B H 0.4165 0.2411 0.4353 0.050 Uiso 0.1172(14) 1 calc PR A 2
I2B I 0.7025(6) 0.3315(5) 0.4264(3) 0.0520(18) Uani 0.1172(14) 1 d P A 2
I3B I 0.7794(13) 0.1480(10) 0.3496(10) 0.045(3) Uani 0.1172(14) 1 d PD A 2
I4B I 0.7977(19) -0.0325(15) 0.2697(18) 0.050(4) Uani 0.1172(14) 1 d PD A 2
I5B I 0.8765(9) 0.2514(6) 0.6113(6) 0.047(2) Uani 0.1172(14) 1 d P A 2
I6B I 1.01583(6) 0.24369(4) 0.77107(3) 0.04178(15) Uani 0.1172(14) 1 d P A 2
I7B I 1.16381(6) 0.19220(4) 0.96585(3) 0.04144(15) Uani 0.1172(14) 1 d P A 2
I8B I 1.43292(6) 0.22303(4) 0.91070(3) 0.04315(16) Uani 0.1172(14) 1 d PD A 2
I9B I 1.6872(14) 0.272(2) 0.8793(15) 0.056(5) Uani 0.1172(14) 1 d PD A 2
I10B I 1.05694(6) 0.41705(5) 0.99091(4) 0.04836(17) Uani 0.1172(14) 1 d P . 2
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 N1 1.923(6) . ?
Te1 N2 2.013(6) . ?
Te1 N3 2.018(6) . ?
Te1 Te2 3.1141(11) . ?
Te2 N4A 1.943(6) . ?
Te2 N2 2.009(6) . ?
Te2 N3 2.030(6) . ?
N1 C10 1.483(10) . ?
N1 H1 0.8800 . ?
C10 C13 1.505(13) . ?
C10 C12 1.527(11) . ?
C10 C11 1.540(11) . ?
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 . ?
N2 C20 1.512(10) . ?
C20 C22 1.482(11) . ?
C20 C21 1.508(11) . ?
C20 C23 1.538(12) . ?
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 . ?
N3 C30 1.504(9) . ?
C30 C31 1.528(10) . ?
C30 C33 1.530(11) . ?
C30 C32 1.536(11) . ?
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 . ?
C40 N4A 1.508(11) . ?
C40 C41 1.516(13) . ?
C40 C43 1.516(13) . ?
C40 C42 1.538(12) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
N11 C1 1.131(10) . ?
C1 C2 1.460(13) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N4A I1A 2.131(7) . ?
I1A I2A 3.1181(12) . ?
I2A I3A 3.095(2) . ?
I2A I5A 3.5029(17) . ?
I3A I4A 2.7878(18) . ?
I5A I6A 2.7362(16) . ?
I6A I7A 3.4269(13) . ?
I7A I8A 3.1129(11) . ?
I7A I10A 3.4313(11) . ?
I8A I9A 2.792(2) . ?
I10A I10A 2.7432(14) 2_767 ?
I2B I3B 3.063(17) . ?
I2B I5B 3.511(11) . ?
I3B I4B 2.773(10) . ?
