#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/04/4100476.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_4100476
loop_
_publ_author_name
'Lambert, C.'
'Schelter, J.'
'Amthor, S.'
'Coropceanu, V.'
'Brédas, J.-L.'
'Gruhn, N. E.'
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0512531
_journal_year                    2005
_chemical_formula_sum            'C88 H56 F8 Fe2 N4 O10'
_chemical_formula_weight         1593.07
_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                110.408(3)
_cell_angle_beta                 99.903(3)
_cell_angle_gamma                96.652(3)
_cell_formula_units_Z            1
_cell_length_a                   10.4297(19)
_cell_length_b                   13.260(2)
_cell_length_c                   14.204(3)
_cell_measurement_temperature    173(2)
_cell_volume                     1780.5(5)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.486
_cod_database_code               4100476
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
Fe1 Fe 0.71664(3) 0.51314(2) 0.53455(2) 0.01741(10) Uani 1 1 d . . .
O1 O 0.84993(19) 0.60001(16) 0.47598(14) 0.0284(4) Uani 1 1 d . . .
O3 O 0.60857(14) 0.41276(12) 0.58852(11) 0.0207(3) Uani 1 1 d . . .
O4 O 0.70598(14) 0.36129(12) 0.40810(11) 0.0210(3) Uani 1 1 d . . .
O2 O 0.59926(15) 0.61550(12) 0.50124(11) 0.0247(4) Uani 1 1 d . . .
N1 N 0.77877(17) 0.62600(15) 0.69154(14) 0.0213(4) Uani 1 1 d . . .
O5 O 0.89102(14) 0.41703(12) 0.52867(11) 0.0212(3) Uani 1 1 d . . .
F4 F 0.79800(17) 0.45522(14) 0.04816(12) 0.0553(5) Uani 1 1 d . . .
C202 C 0.8971(2) 0.17594(18) 0.45391(18) 0.0246(5) Uani 1 1 d . . .
C200 C 0.8158(2) 0.34551(17) 0.44661(16) 0.0193(5) Uani 1 1 d . . .
F3 F 0.9583(2) 0.31865(14) 0.88324(12) 0.0610(5) Uani 1 1 d . . .
F2 F 0.60910(18) 0.77045(14) 0.97848(13) 0.0588(5) Uani 1 1 d . . .
C100 C 0.4880(2) 0.36845(17) 0.56141(16) 0.0195(5) Uani 1 1 d . . .
C2 C 0.8706(2) 0.6579(2) 0.86836(17) 0.0268(5) Uani 1 1 d . . .
H4 H 0.8961 0.6290 0.9198 0.032 Uiso 1 1 calc R . .
C1 C 0.8153(2) 0.58941(19) 0.76751(17) 0.0240(5) Uani 1 1 d . . .
H3 H 0.8024 0.5125 0.7507 0.029 Uiso 1 1 calc R . .
C5 C 0.7938(2) 0.73492(19) 0.71769(18) 0.0266(5) Uani 1 1 d . . .
H5 H 0.7667 0.7620 0.6652 0.032 Uiso 1 1 calc R . .
C201 C 0.8571(2) 0.23838(17) 0.39535(17) 0.0195(5) Uani 1 1 d . . .
C101 C 0.4469(2) 0.28762(19) 0.60971(17) 0.0229(5) Uani 1 1 d . . .
C113 C 0.4945(2) 0.4458(2) 0.78362(18) 0.0279(5) Uani 1 1 d . . .
C213 C 0.9107(2) 0.21391(18) 0.56782(18) 0.0240(5) Uani 1 1 d . . .
C208 C 0.8859(2) 0.37933(19) 0.26717(17) 0.0233(5) Uani 1 1 d . . .
H208 H 0.9331 0.4124 0.3372 0.028 Uiso 1 1 calc R . .
C205 C 0.8821(2) 0.09613(19) 0.24190(19) 0.0293(6) Uani 1 1 d . . .
H205 H 0.8778 0.0684 0.1699 0.035 Uiso 1 1 calc R . .
C207 C 0.8317(2) 0.26818(18) 0.22632(16) 0.0215(5) Uani 1 1 d . . .
C4 C 0.8465(2) 0.8091(2) 0.81643(18) 0.0304(6) Uani 1 1 d . . .
H6 H 0.8546 0.8856 0.8322 0.036 Uiso 1 1 calc R . .
N2 N 1.0005(3) 0.9065(2) 1.07721(18) 0.0519(7) Uani 1 1 d . . .
C118 C 0.4522(2) 0.5290(2) 0.75440(18) 0.0296(6) Uani 1 1 d . . .
H118 H 0.3950 0.5099 0.6886 0.036 Uiso 1 1 calc R . .
C210 C 0.8080(3) 0.3929(2) 0.1071(2) 0.0340(6) Uani 1 1 d . . .
C114 C 0.5765(2) 0.4774(2) 0.88199(19) 0.0342(6) Uani 1 1 d . . .
H114 H 0.6068 0.4227 0.9041 0.041 Uiso 1 1 calc R . .
C206 C 0.8529(2) 0.19947(18) 0.28903(17) 0.0220(5) Uani 1 1 d . . .
C104 C 0.3847(3) 0.1423(2) 0.7042(2) 0.0423(7) Uani 1 1 d . . .
H104 H 0.3641 0.0927 0.7365 0.051 Uiso 1 1 calc R . .
C115 C 0.6142(3) 0.5856(2) 0.9475(2) 0.0387(7) Uani 1 1 d . . .
H115 H 0.6691 0.6058 1.0144 0.046 Uiso 1 1 calc R . .
C216 C 0.9423(3) 0.2829(2) 0.77925(19) 0.0376(7) Uani 1 1 d . . .
C215 C 0.8225(3) 0.2791(2) 0.7203(2) 0.0378(6) Uani 1 1 d . . .
H215 H 0.7510 0.3000 0.7512 0.045 Uiso 1 1 calc R . .
C102 C 0.4540(2) 0.3279(2) 0.71643(19) 0.0279(5) Uani 1 1 d . . .
C214 C 0.8074(2) 0.2441(2) 0.61442(19) 0.0309(6) Uani 1 1 d . . .
H214 H 0.7242 0.2408 0.5727 0.037 Uiso 1 1 calc R . .
C212 C 0.7661(2) 0.2212(2) 0.12222(18) 0.0303(6) Uani 1 1 d . . .
H212 H 0.7287 0.1451 0.0924 0.036 Uiso 1 1 calc R . .
C116 C 0.5709(3) 0.6634(2) 0.9142(2) 0.0396(7) Uani 1 1 d . . .
C3 C 0.8877(2) 0.7693(2) 0.89256(17) 0.0275(5) Uani 1 1 d . . .
C103 C 0.4212(3) 0.2532(2) 0.7620(2) 0.0372(6) Uani 1 1 d . . .
H103 H 0.4241 0.2793 0.8338 0.045 Uiso 1 1 calc R . .
C6 C 0.9501(3) 0.8460(2) 0.9964(2) 0.0350(6) Uani 1 1 d . . .
C211 C 0.7549(3) 0.2837(2) 0.06163(19) 0.0363(6) Uani 1 1 d . . .
H211 H 0.7114 0.2513 -0.0094 0.044 Uiso 1 1 calc R . .
C209 C 0.8728(2) 0.4435(2) 0.20821(18) 0.0290(6) Uani 1 1 d . . .
H209 H 0.9078 0.5199 0.2373 0.035 Uiso 1 1 calc R . .
C105 C 0.3782(2) 0.1035(2) 0.5998(2) 0.0367(6) Uani 1 1 d . . .
H105 H 0.3536 0.0269 0.5609 0.044 Uiso 1 1 calc R . .
C106 C 0.4070(2) 0.1747(2) 0.5497(2) 0.0281(6) Uani 1 1 d . . .
C107 C 0.3977(2) 0.12529(18) 0.43658(19) 0.0270(5) Uani 1 1 d . . .
C108 C 0.4926(2) 0.15913(19) 0.39032(18) 0.0268(5) Uani 1 1 d . . .
H108 H 0.5634 0.2186 0.4314 0.032 Uiso 1 1 calc R . .
C204 C 0.9171(3) 0.0338(2) 0.2985(2) 0.0358(6) Uani 1 1 d . . .
H204 H 0.9357 -0.0368 0.2651 0.043 Uiso 1 1 calc R . .
C218 C 1.0303(2) 0.21728(19) 0.63110(19) 0.0294(6) Uani 1 1 d . . .
H218 H 1.1021 0.1953 0.6010 0.035 Uiso 1 1 calc R . .
C203 C 0.9254(2) 0.07323(19) 0.40287(19) 0.0322(6) Uani 1 1 d . . .
H203 H 0.9509 0.0297 0.4411 0.039 Uiso 1 1 calc R . .
C117 C 0.4909(3) 0.6375(2) 0.81799(19) 0.0363(6) Uani 1 1 d . . .
H117 H 0.4632 0.6933 0.7962 0.044 Uiso 1 1 calc R . .
C112 C 0.2941(3) 0.0385(2) 0.3732(2) 0.0385(7) Uani 1 1 d . . .
H112 H 0.2271 0.0145 0.4025 0.046 Uiso 1 1 calc R . .
C217 C 1.0467(3) 0.2521(2) 0.7376(2) 0.0362(6) Uani 1 1 d . . .
H217 H 1.1287 0.2545 0.7802 0.043 Uiso 1 1 calc R . .
C109 C 0.4865(3) 0.1083(2) 0.2861(2) 0.0342(6) Uani 1 1 d . . .
H109 H 0.5520 0.1320 0.2555 0.041 Uiso 1 1 calc R . .
F1 F 0.37652(19) -0.02764(14) 0.12546(13) 0.0675(5) Uani 1 1 d . . .
C110 C 0.3836(3) 0.0230(2) 0.2282(2) 0.0417(7) Uani 1 1 d . . .
C111 C 0.2869(3) -0.0127(2) 0.2693(2) 0.0433(7) Uani 1 1 d . . .
H111 H 0.2163 -0.0717 0.2271 0.052 Uiso 1 1 calc R . .
H2 H 0.931(4) 0.596(3) 0.473(2) 0.073(12) Uiso 1 1 d . . .
H1 H 0.837(3) 0.650(3) 0.470(2) 0.053(11) Uiso 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
Fe1 O2 2.0489(15) . ?
Fe1 O3 2.0715(14) . ?
Fe1 N1 2.1408(18) . ?
Fe1 O1 2.1556(18) . ?
Fe1 O4 2.1564(15) . ?
Fe1 O5 2.3353(15) . ?
Fe1 Fe1 4.4019(10) 2_666 ?
O3 C100 1.256(3) . ?
O4 C200 1.255(3) . ?
O2 C100 1.251(2) 2_666 ?
N1 C5 1.342(3) . ?
N1 C1 1.346(3) . ?
O5 C200 1.271(2) . ?
F4 C210 1.367(3) . ?
C202 C203 1.395(3) . ?
C202 C201 1.412(3) . ?
C202 C213 1.493(3) . ?
C200 C201 1.504(3) . ?
F3 C216 1.358(3) . ?
F2 C116 1.359(3) . ?
C100 O2 1.251(2) 2_666 ?
C100 C101 1.520(3) . ?
C2 C1 1.377(3) . ?
C2 C3 1.377(3) . ?
C5 C4 1.372(3) . ?
C201 C206 1.406(3) . ?
C101 C102 1.406(3) . ?
C101 C106 1.409(3) . ?
C113 C118 1.398(3) . ?
C113 C114 1.399(3) . ?
C113 C102 1.484(3) . ?
C213 C214 1.385(3) . ?
C213 C218 1.393(3) . ?
C208 C207 1.388(3) . ?
C208 C209 1.388(3) . ?
C205 C204 1.376(3) . ?
C205 C206 1.395(3) . ?
C207 C212 1.397(3) . ?
C207 C206 1.489(3) . ?
C4 C3 1.387(3) . ?
N2 C6 1.136(3) . ?
C118 C117 1.372(3) . ?
C210 C209 1.363(3) . ?
C210 C211 1.364(4) . ?
C114 C115 1.376(4) . ?
C104 C105 1.375(4) . ?
C104 C103 1.379(4) . ?
C115 C116 1.366(4) . ?
C216 C217 1.364(4) . ?
C216 C215 1.364(4) . ?
C215 C214 1.384(3) . ?
C102 C103 1.400(3) . ?
C212 C211 1.388(3) . ?
C116 C117 1.377(4) . ?
C3 C6 1.451(3) . ?
C105 C106 1.402(3) . ?
C106 C107 1.489(3) . ?
C107 C108 1.393(3) . ?
C107 C112 1.399(3) . ?
C108 C109 1.382(3) . ?
C204 C203 1.373(3) . ?
C218 C217 1.391(3) . ?
C112 C111 1.377(4) . ?
C109 C110 1.369(4) . ?
F1 C110 1.361(3) . ?
C110 C111 1.366(4) . ?
