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#$Date: 2016-03-26 01:35:17 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180111 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/09/7100909.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_7100909
loop_
_publ_author_name
'T. Chivers'
'Jari Konu'
'Heikki Tuononen'
_publ_section_title
;
The Cyclic [N(PiPr2E)2]+ (E = Se, Te) Cations: A New
Class of Inorganic Ring System
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b600040a
_journal_year                    2006
_chemical_formula_moiety         'C12 H28 N P2 Te2, I'
_chemical_formula_sum            'C12 H28 I N P2 Te2'
_chemical_formula_weight         630.39
_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                 108.60(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.187(3)
_cell_length_b                   9.756(2)
_cell_length_c                   14.682(3)
_cell_measurement_temperature    173(2)
_cell_volume                     1926.0(7)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    2.174
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7100909
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, 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
I1A I 0.27702(7) 0.00818(5) 0.31515(7) 0.0360(2) Uani 0.9238(9) 1 d P A 1
Te1A Te 0.27674(3) 0.35931(5) 0.32669(3) 0.02164(15) Uani 0.9238(9) 1 d P A 1
Te2A Te 0.27194(3) 0.65020(5) 0.31917(3) 0.02255(16) Uani 0.9238(9) 1 d P A 1
P1A P 0.14051(17) 0.3663(2) 0.38984(17) 0.0199(4) Uani 0.9238(9) 1 d P A 1
P2A P 0.19838(17) 0.6478(2) 0.44822(17) 0.0184(4) Uani 0.9238(9) 1 d P A 1
I1B I 0.2755(11) 0.5012(6) 0.3162(12) 0.0360(2) Uani 0.0762(9) 1 d P A 2
Te1B Te 0.2632(6) 0.8552(6) 0.3135(8) 0.02164(15) Uani 0.0762(9) 1 d P . 2
Te2B Te 0.2713(7) 1.1435(6) 0.3198(8) 0.02255(16) Uani 0.0762(9) 1 d P . 2
P1B P 0.2011(18) 0.860(2) 0.4485(17) 0.0199(4) Uani 0.0762(9) 1 d P . 2
P2B P 0.1414(18) 1.154(2) 0.3900(17) 0.0184(4) Uani 0.0762(9) 1 d P . 2
N1A N 0.1421(5) 0.5105(6) 0.4451(5) 0.0251(14) Uani 1 1 d . . .
C10 C 0.1508(6) 0.2258(8) 0.4723(5) 0.0309(17) Uani 1 1 d . . .
H10 H 0.1440 0.1384 0.4352 0.037 Uiso 1 1 calc R A 1
C11 C 0.0690(7) 0.2310(10) 0.5152(7) 0.048(2) Uani 1 1 d . A .
H11A H 0.0876 0.1771 0.5745 0.072 Uiso 1 1 calc R . .
H11B H 0.0082 0.1932 0.4696 0.072 Uiso 1 1 calc R . .
H11C H 0.0574 0.3264 0.5296 0.072 Uiso 1 1 calc R . .
C12 C 0.2468(6) 0.2206(10) 0.5531(6) 0.039(2) Uani 1 1 d . A .
H12A H 0.2530 0.3026 0.5932 0.058 Uiso 1 1 calc R . .
H12B H 0.3023 0.2170 0.5271 0.058 Uiso 1 1 calc R . .
H12C H 0.2480 0.1387 0.5922 0.058 Uiso 1 1 calc R . .
C13 C 0.0281(6) 0.3455(9) 0.2916(6) 0.035(2) Uani 1 1 d . . .
H13 H -0.0283 0.3671 0.3163 0.043 Uiso 1 1 calc R A 1
C14 C 0.0211(7) 0.4452(9) 0.2094(7) 0.050(2) Uani 1 1 d . A .
H14A H 0.0664 0.4157 0.1749 0.074 Uiso 1 1 calc R . .
H14B H 0.0396 0.5374 0.2355 0.074 Uiso 1 1 calc R . .
H14C H -0.0473 0.4464 0.1651 0.074 Uiso 1 1 calc R . .
C15 C 0.0135(6) 0.1969(9) 0.2545(7) 0.042(2) Uani 1 1 d . . .
H15A H -0.0471 0.1910 0.1990 0.064 Uiso 1 1 calc R . .
H15B H 0.0074 0.1362 0.3056 0.064 Uiso 1 1 calc R . .
H15C H 0.0709 0.1689 0.2355 0.064 Uiso 1 1 calc R . .
C20 C 0.2904(6) 0.6723(7) 0.5645(6) 0.0286(18) Uani 1 1 d . . .
H20 H 0.2552 0.6590 0.6130 0.034 Uiso 1 1 calc R A 1
C21 C 0.3662(7) 0.5613(9) 0.5818(6) 0.048(2) Uani 1 1 d . A .
H21A H 0.4110 0.5796 0.5443 0.071 Uiso 1 1 calc R . .
H21B H 0.3329 0.4731 0.5621 0.071 Uiso 1 1 calc R . .
H21C H 0.4047 0.5582 0.6503 0.071 Uiso 1 1 calc R . .
C22 C 0.3307(7) 0.8155(9) 0.5783(6) 0.040(2) Uani 1 1 d . . .
H22A H 0.3772 0.8254 0.6436 0.060 Uiso 1 1 calc R B 2
H22B H 0.2759 0.8806 0.5686 0.060 Uiso 1 1 calc R B 2
H22C H 0.3655 0.8340 0.5316 0.060 Uiso 1 1 calc R B 2
C23 C 0.1171(6) 0.7927(9) 0.4304(6) 0.0345(18) Uani 1 1 d . . .
H23 H 0.1573 0.8773 0.4321 0.041 Uiso 1 1 calc R A 1
C24 C 0.0389(6) 0.7847(10) 0.3341(6) 0.037(2) Uani 1 1 d . A .
H24A H 0.0024 0.6982 0.3289 0.056 Uiso 1 1 calc R . .
H24B H 0.0704 0.7888 0.2837 0.056 Uiso 1 1 calc R . .
H24C H -0.0073 0.8617 0.3267 0.056 Uiso 1 1 calc R . .
C25 C 0.0731(7) 0.8002(10) 0.5144(7) 0.044(2) Uani 1 1 d . A .
H25A H 0.0241 0.8745 0.5024 0.066 Uiso 1 1 calc R . .
H25B H 0.1267 0.8180 0.5747 0.066 Uiso 1 1 calc R . .
H25C H 0.0408 0.7130 0.5194 0.066 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
Te1A P1A 2.396(2) . ?
Te1A Te2A 2.8401(9) . ?
Te2A P2A 2.437(3) . ?
P1A N1A 1.621(6) . ?
P1A C13 1.788(8) . ?
P1A C10 1.804(8) . ?
P2A N1A 1.552(6) . ?
P2A C23 1.790(8) . ?
P2A C20 1.804(9) . ?
Te1B P1B 2.41(2) . ?
Te1B Te2B 2.815(8) . ?
Te2B P2B 2.38(3) . ?
P1B C23 1.31(3) . ?
P1B C22 2.23(3) . ?
P2B C10 1.36(3) 1_565 ?
P2B C15 2.26(3) 1_565 ?
C10 P2B 1.36(3) 1_545 ?
C10 C11 1.486(11) . ?
C10 C12 1.495(11) . ?
C10 H10 1.0000 . ?
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 C14 1.529(13) . ?
C13 C15 1.539(11) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 P2B 2.26(3) 1_545 ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C20 C21 1.490(12) . ?
C20 C22 1.498(11) . ?
C20 H20 1.0000 . ?
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 C24 1.495(11) . ?
C23 C25 1.551(12) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
