#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/07/7100781.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_7100781
loop_
_publ_author_name
'Pierangelo Metrangolo'
'Emanuela Guido'
'Rosalba Liantonio'
'Hannes Neukirch'
'Tullio Pilati'
'Giuseppe Resnati'
_publ_section_title
;
Spontaneous resolution in a halogen bonded
supramolecular architecture
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b417771a
_journal_year                    2005
_chemical_absolute_configuration ad
_chemical_formula_moiety         '(C10 H16 N2), (C8 F16 I2)'
_chemical_formula_sum            'C18 H16 F16 I2 N2'
_chemical_formula_weight         818.13
_chemical_name_common
;
N,N,N',N'-tetramethyl-p-phenylenediamine.1,8-
diiodioperfluorooctane
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.1910(10)
_cell_length_b                   19.168(3)
_cell_length_c                   21.858(4)
_cell_measurement_temperature    291(2)
_cell_volume                     2593.9(8)
_diffrn_ambient_temperature      291(2)
_exptl_crystal_density_diffrn    2.093
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7100781
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, 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
I1 I 0.55183(5) -0.156939(11) 0.131442(13) 0.06655(8) Uani 1 d D . .
I2 I -0.52697(4) 0.381266(11) 0.154967(12) 0.06137(7) Uani 1 d D . .
C11A C 0.3493(18) -0.0694(4) 0.1551(6) 0.071(3) Uani 0.50 d PDU A 1
C12A C 0.276(2) -0.0286(6) 0.1011(6) 0.072(3) Uani 0.50 d PDU A 1
C13A C 0.1332(17) 0.0381(5) 0.1155(5) 0.076(3) Uani 0.50 d PDU A 1
C14A C 0.1074(17) 0.0899(5) 0.0629(6) 0.079(3) Uani 0.50 d PDU A 1
C15A C -0.0721(17) 0.1452(5) 0.0692(5) 0.079(3) Uani 0.50 d PDU A 1
C16A C -0.1007(19) 0.1903(6) 0.1269(5) 0.070(3) Uani 0.50 d PDU A 1
C17A C -0.254(3) 0.2560(8) 0.1179(7) 0.068(4) Uani 0.50 d PDU A 1
C18A C -0.3064(16) 0.2969(4) 0.1747(6) 0.057(3) Uani 0.50 d PDU A 1
F16A F -0.1158(16) 0.3188(7) 0.1964(7) 0.085(3) Uani 0.50 d PDU A 1
F15A F -0.3868(16) 0.2519(6) 0.2148(4) 0.088(3) Uani 0.50 d PDU A 1
F14A F -0.441(3) 0.2351(13) 0.0920(7) 0.081(4) Uani 0.50 d PDU A 1
F13A F -0.149(3) 0.2966(11) 0.0767(7) 0.065(2) Uani 0.50 d PDU A 1
F12A F 0.0943(12) 0.2142(4) 0.1422(5) 0.113(3) Uani 0.50 d PDU A 1
F11A F -0.1747(14) 0.1518(4) 0.1722(3) 0.098(2) Uani 0.50 d PDU A 1
F10A F -0.2525(8) 0.1114(3) 0.0561(3) 0.0927(17) Uani 0.50 d PDU A 1
F9A F -0.0316(19) 0.1860(5) 0.0190(4) 0.122(3) Uani 0.50 d PDU A 1
F8A F 0.2969(10) 0.1230(4) 0.0565(4) 0.124(3) Uani 0.50 d PDU A 1
F7A F 0.088(3) 0.0459(6) 0.0139(6) 0.109(4) Uani 0.50 d PDU A 1
F6A F -0.0657(10) 0.0158(3) 0.1295(4) 0.103(2) Uani 0.50 d PDU A 1
F5A F 0.2036(14) 0.0746(3) 0.1641(3) 0.094(2) Uani 0.50 d PDU A 1
F4A F 0.442(2) -0.0242(6) 0.0600(7) 0.158(6) Uani 0.50 d PDU A 1
F3A F 0.126(2) -0.0692(7) 0.0721(9) 0.078(3) Uani 0.50 d PDU A 1
F2A F 0.166(2) -0.0871(7) 0.1818(8) 0.096(4) Uani 0.50 d PDU A 1
F1A F 0.4628(18) -0.0256(5) 0.1901(4) 0.094(3) Uani 0.50 d PDU A 1
C18B C -0.3480(19) 0.2860(4) 0.1695(7) 0.071(3) Uani 0.50 d PDU A 2
C17B C -0.254(3) 0.2537(7) 0.1123(6) 0.048(2) Uani 0.50 d PDU A 2
C16B C -0.1272(17) 0.1841(6) 0.1216(5) 0.060(3) Uani 0.50 d PDU A 2
C15B C -0.0232(17) 0.1541(6) 0.0604(4) 0.067(3) Uani 0.50 d PDU A 2
C14B C 0.0384(17) 0.0752(5) 0.0604(5) 0.073(3) Uani 0.50 d PDU A 2
C13B C 0.1772(18) 0.0477(6) 0.1120(5) 0.072(3) Uani 0.50 d PDU A 2
C12B C 0.285(2) -0.0252(6) 0.0955(6) 0.066(3) Uani 0.50 d PDU A 2
C11B C 0.3874(18) -0.0599(4) 0.1494(7) 0.074(3) Uani 0.50 d PDU A 2
F16B F -0.1909(19) 0.3021(8) 0.2098(7) 0.107(4) Uani 0.50 d PDU A 2
F15B F -0.4798(15) 0.2413(6) 0.1973(5) 0.095(3) Uani 0.50 d PDU A 2
F14B F -0.419(3) 0.2394(11) 0.0757(6) 0.065(3) Uani 0.50 d PDU A 2
F13B F -0.123(4) 0.3016(12) 0.0889(8) 0.097(5) Uani 0.50 d PDU A 2
F12B F -0.2690(10) 0.1371(3) 0.1440(3) 0.084(2) Uani 0.50 d PDU A 2
F11B F 0.0202(12) 0.1921(4) 0.1663(3) 0.0770(18) Uani 0.50 d PDU A 2
F10B F 0.1517(9) 0.1931(3) 0.0547(3) 0.0803(14) Uani 0.50 d PDU A 2
F9B F -0.1588(14) 0.1647(5) 0.0164(4) 0.100(3) Uani 0.50 d PDU A 2
F8B F -0.1420(10) 0.0380(3) 0.0570(3) 0.0993(19) Uani 0.50 d PDU A 2
F7B F 0.142(2) 0.0674(6) 0.0078(5) 0.094(3) Uani 0.50 d PDU A 2
F6B F 0.3357(9) 0.0939(3) 0.1244(4) 0.0976(19) Uani 0.50 d PDU A 2
F5B F 0.0550(12) 0.0444(3) 0.1632(2) 0.0769(15) Uani 0.50 d PDU A 2
F4B F 0.169(3) -0.0737(9) 0.0636(10) 0.121(6) Uani 0.50 d PDU A 2
F3B F 0.4501(16) -0.0057(4) 0.0601(4) 0.0701(17) Uani 0.50 d PDU A 2
F2B F 0.236(2) -0.0703(8) 0.1917(7) 0.107(4) Uani 0.50 d PDU A 2
F1B F 0.5261(19) -0.0094(5) 0.1684(5) 0.111(4) Uani 0.50 d PDU A 2
C1 C 0.6643(6) -0.33474(16) 0.12703(16) 0.0512(7) Uani 1 d . . .
C2 C 0.5955(7) -0.36106(19) 0.18353(16) 0.0616(9) Uani 1 d . . .
H2 H 0.6550 -0.3428 0.2192 0.074 Uiso 1 calc R . .
C3 C 0.4429(7) -0.41298(19) 0.18813(15) 0.0618(8) Uani 1 d . . .
H3 H 0.4034 -0.4289 0.2267 0.074 Uiso 1 calc R . .
C4 C 0.3460(5) -0.44238(15) 0.13687(15) 0.0482(7) Uani 1 d . . .
C5 C 0.4138(7) -0.4163(2) 0.08114(16) 0.0648(10) Uani 1 d . . .
H5 H 0.3539 -0.4345 0.0455 0.078 Uiso 1 calc R . .
C6 C 0.5666(8) -0.36430(19) 0.07619(15) 0.0652(10) Uani 1 d . . .
H6 H 0.6054 -0.3485 0.0375 0.078 Uiso 1 calc R . .
N1 N 0.8127(5) -0.27883(16) 0.12229(16) 0.0593(7) Uani 1 d . . .
N2 N 0.1978(5) -0.49827(15) 0.14190(15) 0.0573(7) Uani 1 d . . .
C7 C 0.9242(9) -0.2719(3) 0.0630(2) 0.0940(16) Uani 1 d . . .
H7A H 1.0197 -0.2324 0.0643 0.141 Uiso 1 calc R . .
H7B H 0.8195 -0.2652 0.0312 0.141 Uiso 1 calc R . .
H7C H 1.0060 -0.3134 0.0550 0.141 Uiso 1 calc R . .
C8 C 0.9595(9) -0.2694(3) 0.1752(3) 0.0933(15) Uani 1 d . . .
H8A H 1.0532 -0.2304 0.1678 0.140 Uiso 1 calc R . .
H8B H 1.0445 -0.3108 0.1808 0.140 Uiso 1 calc R . .
H8C H 0.8758 -0.2609 0.2114 0.140 Uiso 1 calc R . .
C9 C 0.0714(8) -0.5007(2) 0.1991(2) 0.0790(12) Uani 1 d . . .
H9A H -0.0234 -0.5403 0.1983 0.119 Uiso 1 calc R . .
H9B H -0.0125 -0.4588 0.2029 0.119 Uiso 1 calc R . .
H9C H 0.1677 -0.5045 0.2334 0.119 Uiso 1 calc R . .
C10 C 0.0656(8) -0.5127(2) 0.0884(2) 0.0801(12) Uani 1 d . . .
H10A H -0.0280 -0.5514 0.0968 0.120 Uiso 1 calc R . .
H10B H 0.1571 -0.5238 0.0544 0.120 Uiso 1 calc R . .
H10C H -0.0197 -0.4723 0.0788 0.120 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
I1 C11A 2.157(5) . ?
I1 C11B 2.157(5) . ?
I2 C18A 2.159(5) . ?
I2 C18B 2.159(5) . ?
C11A F2A 1.322(11) . ?
C11A F1A 1.337(11) . ?
C11A C12A 1.486(11) . ?
C12A F3A 1.367(11) . ?
C12A F4A 1.367(11) . ?
C12A C13A 1.585(10) . ?
C13A F6A 1.339(11) . ?
C13A F5A 1.346(11) . ?
C13A C14A 1.528(11) . ?
C14A F8A 1.341(10) . ?
C14A F7A 1.369(11) . ?
C14A C15A 1.542(11) . ?
C15A F10A 1.322(11) . ?
C15A F9A 1.369(11) . ?
C15A C16A 1.539(11) . ?
C16A F11A 1.316(11) . ?
C16A F12A 1.334(12) . ?
C16A C17A 1.589(11) . ?
C17A F14A 1.350(11) . ?
C17A F13A 1.353(11) . ?
C17A C18A 1.504(11) . ?
C18A F15A 1.328(10) . ?
C18A F16A 1.339(11) . ?
C18B F15B 1.329(12) . ?
C18B F16B 1.349(11) . ?
C18B C17B 1.510(11) . ?
C17B F14B 1.325(11) . ?
C17B F13B 1.326(11) . ?
C17B C16B 1.562(10) . ?
C16B F11B 1.345(10) . ?
C16B F12B 1.349(11) . ?
C16B C15B 1.592(11) . ?
C15B F9B 1.293(9) . ?
C15B F10B 1.321(11) . ?
C15B C14B 1.558(12) . ?
C14B F7B 1.325(10) . ?
C14B F8B 1.328(10) . ?
C14B C13B 1.512(12) . ?
C13B F6B 1.349(11) . ?
C13B F5B 1.352(10) . ?
C13B C12B 1.589(12) . ?
C12B F3B 1.337(10) . ?
C12B F4B 1.366(11) . ?
C12B C11B 1.494(11) . ?
C11B F2B 1.333(11) . ?
C11B F1B 1.358(11) . ?
C1 C6 1.386(5) . ?
C1 C2 1.400(5) . ?
C1 N1 1.416(5) . ?
C2 C3 1.376(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.390(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(5) . ?
C4 N2 1.415(4) . ?
C5 C6 1.377(6) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
N1 C7 1.474(6) . ?
N1 C8 1.482(6) . ?
N2 C10 1.453(5) . ?
N2 C9 1.476(5) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
