#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/4/4300821.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_4300821
_journal_name_full  'Inorganic Chemistry'
_journal_year      2005
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
'Reger, Daniel L.'
'Gardinier, James R.'
'Smith, Mark D.'
'Long, Gary J.'
'Grandjean, Fernande'
_chemical_formula_sum  'C36 H38 B2 Fe I2 N12'
_chemical_formula_weight  970.05
_symmetry_cell_setting  Monoclinic
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'
_cell_length_a  11.0501(5)
_cell_length_b  15.7119(7)
_cell_length_c  11.8054(5)
_cell_angle_alpha  90.00
_cell_angle_beta  102.9270(10)
_cell_angle_gamma  90.00
_cell_volume  1997.68(15)
_cell_formula_units_Z  2
_cell_measurement_temperature  294(1)
_exptl_crystal_density_diffrn  1.613
_diffrn_ambient_temperature  294(1)
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 0.5000 0.5000 0.0000 0.03681(13) Uani 1 2 d S . .
I1 I -0.12499(9) 0.09313(6) 0.11543(9) 0.0877(2) Uani 0.50 1 d P . .
I2 I -0.10177(10) 0.06422(7) 0.07102(10) 0.1373(5) Uani 0.50 1 d P . .
B1 B 0.2824(2) 0.37194(16) 0.0332(2) 0.0418(5) Uani 1 1 d . . .
C1 C 0.1827(2) 0.29976(14) 0.04706(18) 0.0469(5) Uani 1 1 d . . .
C2 C 0.0789(3) 0.28009(18) -0.0401(2) 0.0662(7) Uani 1 1 d . . .
H2 H 0.0640 0.3114 -0.1086 0.077(9) Uiso 1 1 calc R . .
C3 C -0.0025(3) 0.2161(2) -0.0286(3) 0.0850(10) Uani 1 1 d . . .
H3 H -0.0716 0.2055 -0.0882 0.081(9) Uiso 1 1 calc R . .
C4 C 0.0181(3) 0.1682(2) 0.0700(3) 0.0772(9) Uani 1 1 d . . .
C5 C 0.1234(2) 0.18084(18) 0.1557(2) 0.0643(7) Uani 1 1 d . . .
H5 H 0.1403 0.1461 0.2212 0.064(7) Uiso 1 1 calc R . .
C6 C 0.2037(2) 0.24574(15) 0.1436(2) 0.0528(6) Uani 1 1 d . . .
H6 H 0.2748 0.2538 0.2020 0.049(6) Uiso 1 1 calc R . .
C11 C 0.3943(2) 0.24417(14) -0.0424(2) 0.0545(6) Uani 1 1 d . . .
H11 H 0.3371 0.2024 -0.0347 0.055(7) Uiso 1 1 calc R . .
C12 C 0.4977(3) 0.23089(15) -0.0827(2) 0.0609(7) Uani 1 1 d . . .
H12 H 0.5253 0.1796 -0.1072 0.065(7) Uiso 1 1 calc R . .
C13 C 0.5543(2) 0.31032(14) -0.0798(2) 0.0504(5) Uani 1 1 d . . .
C14 C 0.6720(3) 0.33227(19) -0.1156(3) 0.0731(8) Uani 1 1 d . . .
H14A H 0.7383 0.2972 -0.0737 0.128(14) Uiso 1 1 calc R . .
H14B H 0.6917 0.3911 -0.0986 0.084(9) Uiso 1 1 calc R . .
H14C H 0.6617 0.3226 -0.1975 0.136(16) Uiso 1 1 calc R . .
C21 C 0.2993(2) 0.42269(15) 0.2497(2) 0.0508(5) Uani 1 1 d . . .
H21 H 0.2280 0.3969 0.2631 0.072(8) Uiso 1 1 calc R . .
C22 C 0.3769(2) 0.47378(16) 0.32574(19) 0.0537(6) Uani 1 1 d . . .
H22 H 0.3702 0.4891 0.4002 0.062(7) Uiso 1 1 calc R . .
C23 C 0.4686(2) 0.49845(14) 0.26885(18) 0.0500(5) Uani 1 1 d . . .
C24 C 0.5785(3) 0.5540(2) 0.3139(2) 0.0730(8) Uani 1 1 d . . .
H24A H 0.6173 0.5686 0.2514 0.121(14) Uiso 1 1 calc R . .
H24B H 0.6368 0.5241 0.3730 0.159(19) Uiso 1 1 calc R . .
H24C H 0.5520 0.6049 0.3462 0.144(16) Uiso 1 1 calc R . .
C31 C 0.1083(2) 0.47482(18) -0.0808(2) 0.0593(6) Uani 1 1 d . . .
H31 H 0.0392 0.4481 -0.0642 0.062(7) Uiso 1 1 calc R . .
C32 C 0.1068(2) 0.54871(19) -0.1406(2) 0.0677(7) Uani 1 1 d . . .
H32 H 0.0378 0.5814 -0.1737 0.102(11) Uiso 1 1 calc R . .
C33 C 0.2289(2) 0.56526(16) -0.1422(2) 0.0552(6) Uani 1 1 d . . .
C34 C 0.2791(3) 0.63868(19) -0.1992(3) 0.0757(8) Uani 1 1 d . . .
H34A H 0.2695 0.6271 -0.2806 0.103(12) Uiso 1 1 calc R . .
H34B H 0.3655 0.6463 -0.1640 0.159(18) Uiso 1 1 calc R . .
H34C H 0.2343 0.6895 -0.1895 0.085(10) Uiso 1 1 calc R . .
N11 N 0.48627(16) 0.36798(11) -0.03931(16) 0.0449(4) Uani 1 1 d . . .
N12 N 0.38594(16) 0.32675(11) -0.01517(14) 0.0411(4) Uani 1 1 d . . .
N21 N 0.44654(17) 0.46391(12) 0.16277(14) 0.0454(4) Uani 1 1 d . . .
N22 N 0.34184(17) 0.41535(11) 0.15187(15) 0.0416(4) Uani 1 1 d . . .
N31 N 0.30198(17) 0.50403(11) -0.08527(15) 0.0459(4) Uani 1 1 d . . .
N32 N 0.22557(16) 0.44649(11) -0.04933(15) 0.0431(4) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0373(2) 0.0360(2) 0.0378(2) -0.00179(16) 0.00973(17) -0.00027(16)
I1 0.0637(3) 0.0825(4) 0.1186(6) 0.0144(3) 0.0240(3) -0.0284(3)
I2 0.1042(7) 0.1430(10) 0.1516(9) 0.0475(6) 0.0010(5) -0.0782(7)
B1 0.0403(13) 0.0480(13) 0.0368(12) 0.0016(10) 0.0078(10) -0.0026(10)
C1 0.0420(12) 0.0558(13) 0.0426(12) 0.0009(10) 0.0089(10) -0.0068(10)
C2 0.0654(16) 0.0736(17) 0.0517(15) 0.0123(13) -0.0039(12) -0.0221(14)
C3 0.0664(19) 0.091(2) 0.081(2) 0.0141(17) -0.0176(16) -0.0325(16)
C4 0.0564(16) 0.0772(19) 0.093(2) 0.0208(16) 0.0062(15) -0.0265(14)
C5 0.0597(16) 0.0726(17) 0.0610(15) 0.0187(13) 0.0140(13) -0.0116(13)
C6 0.0473(13) 0.0616(15) 0.0473(13) 0.0054(11) 0.0059(11) -0.0063(11)
C11 0.0636(15) 0.0399(12) 0.0607(15) -0.0042(10) 0.0155(12) -0.0081(11)
C12 0.0691(17) 0.0413(13) 0.0756(17) -0.0106(12) 0.0235(14) 0.0054(11)
C13 0.0524(13) 0.0447(12) 0.0561(14) -0.0054(10) 0.0166(11) 0.0037(10)
C14 0.0646(17) 0.0610(17) 0.103(2) -0.0135(15) 0.0390(16) 0.0067(14)
C21 0.0506(13) 0.0616(14) 0.0436(12) 0.0008(10) 0.0179(10) 0.0010(11)
C22 0.0642(15) 0.0609(14) 0.0386(12) -0.0057(10) 0.0172(11) 0.0067(12)
C23 0.0572(14) 0.0533(13) 0.0383(11) -0.0045(10) 0.0083(10) -0.0013(11)
C24 0.081(2) 0.087(2) 0.0487(15) -0.0213(14) 0.0094(15) -0.0272(17)
C31 0.0387(13) 0.0679(16) 0.0702(16) 0.0082(13) 0.0101(11) 0.0017(11)
C32 0.0443(15) 0.0716(18) 0.0812(19) 0.0171(15) 0.0011(13) 0.0130(12)
C33 0.0523(14) 0.0557(14) 0.0546(14) 0.0122(11) 0.0059(11) 0.0066(11)
C34 0.071(2) 0.0668(18) 0.084(2) 0.0333(15) 0.0072(16) 0.0078(15)
N11 0.0437(10) 0.0408(10) 0.0526(10) -0.0044(8) 0.0162(8) -0.0021(8)
N12 0.0447(10) 0.0387(9) 0.0398(9) -0.0014(7) 0.0095(8) -0.0026(7)
N21 0.0453(10) 0.0522(11) 0.0390(9) -0.0053(8) 0.0101(8) -0.0073(8)
N22 0.0414(10) 0.0458(10) 0.0387(9) 0.0000(7) 0.0116(8) -0.0022(8)
N31 0.0426(10) 0.0475(10) 0.0478(10) 0.0073(8) 0.0101(8) 0.0015(8)
N32 0.0380(9) 0.0497(10) 0.0418(10) 0.0026(8) 0.0094(8) -0.0007(8)
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 N11 2.1236(17) 3_665 ?
Fe1 N11 2.1236(17) . ?
Fe1 N31 2.1954(18) 3_665 ?
Fe1 N31 2.1954(18) . ?
Fe1 N21 2.2070(17) . ?
Fe1 N21 2.2070(17) 3_665 ?
I1 I2 0.7792(13) . ?
I1 C4 2.135(3) . ?
I2 C4 2.105(3) . ?
B1 N12 1.560(3) . ?
B1 N32 1.563(3) . ?
B1 N22 1.564(3) . ?
B1 C1 1.615(3) . ?
C1 C2 1.394(3) . ?
C1 C6 1.398(3) . ?
C2 C3 1.375(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.362(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.375(4) . ?
C5 C6 1.380(3) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C11 N12 1.345(3) . ?
C11 C12 1.348(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.393(3) . ?
C12 H12 0.9300 . ?
C13 N11 1.332(3) . ?
C13 C14 1.495(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C21 N22 1.346(3) . ?
C21 C22 1.357(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.390(3) . ?
C22 H22 0.9300 . ?
C23 N21 1.336(3) . ?
C23 C24 1.493(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C31 N32 1.341(3) . ?
C31 C32 1.357(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.378(4) . ?
C32 H32 0.9300 . ?
C33 N31 1.337(3) . ?
C33 C34 1.502(4) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
N11 N12 1.368(2) . ?
N21 N22 1.368(2) . ?
N31 N32 1.368(2) . ?
_cod_database_code 4300821