#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/4/4300824.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_4300824
_journal_name_full  'Inorganic Chemistry'
_journal_year      2005
loop_
_publ_author_name
'Reger, Daniel L.'
'Gardinier, James R.'
'Smith, Mark D.'
'Long, Gary J.'
'Grandjean, Fernande'
_chemical_formula_moiety  'C36 H38 B2 Fe I2 N12, 2 (C H2 Cl2)'
_chemical_formula_sum  'C38 H42 B2 Cl4 Fe I2 N12'
_chemical_formula_weight  1139.91
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
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  12.0760(7)
_cell_length_b  14.6548(9)
_cell_length_c  12.7920(8)
_cell_angle_alpha  90.00
_cell_angle_beta  93.5690(10)
_cell_angle_gamma  90.00
_cell_volume  2259.4(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  200(1)
_exptl_crystal_density_diffrn  1.676
_diffrn_ambient_temperature  200(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 0.0000 0.5000 0.5000 0.02269(14) Uani 1 2 d S . .
I1 I 0.581972(18) 0.869672(16) 0.216380(19) 0.04495(10) Uani 1 1 d . . .
B1 B 0.2043(3) 0.6142(2) 0.4144(3) 0.0247(7) Uani 1 1 d . . .
C11 C 0.3516(2) 0.5107(2) 0.5208(2) 0.0318(7) Uani 1 1 d . . .
H11 H 0.4170 0.5313 0.4906 0.038 Uiso 1 1 calc R . .
C12 C 0.3475(3) 0.4441(2) 0.5943(3) 0.0364(7) Uani 1 1 d . . .
H12 H 0.4079 0.4107 0.6263 0.044 Uiso 1 1 calc R . .
C13 C 0.2364(3) 0.4353(2) 0.6127(2) 0.0334(7) Uani 1 1 d . . .
C14 C 0.1851(3) 0.3704(3) 0.6870(3) 0.0473(9) Uani 1 1 d . . .
H14A H 0.1596 0.4044 0.7469 0.071 Uiso 1 1 calc R . .
H14B H 0.2404 0.3251 0.7117 0.071 Uiso 1 1 calc R . .
H14C H 0.1219 0.3394 0.6507 0.071 Uiso 1 1 calc R . .
C21 C 0.1297(2) 0.7655(2) 0.4913(2) 0.0284(6) Uani 1 1 d . . .
H21 H 0.1914 0.8029 0.4775 0.034 Uiso 1 1 calc R . .
C22 C 0.0365(3) 0.7934(2) 0.5394(2) 0.0337(7) Uani 1 1 d . . .
H22 H 0.0210 0.8528 0.5646 0.040 Uiso 1 1 calc R . .
C23 C -0.0297(2) 0.7167(2) 0.5431(2) 0.0333(7) Uani 1 1 d . . .
C24 C -0.1416(3) 0.7082(3) 0.5877(3) 0.0477(9) Uani 1 1 d . . .
H24A H -0.1729 0.6480 0.5707 0.072 Uiso 1 1 calc R . .
H24B H -0.1911 0.7556 0.5576 0.072 Uiso 1 1 calc R . .
H24C H -0.1336 0.7156 0.6640 0.072 Uiso 1 1 calc R . .
C31 C 0.1806(3) 0.5341(2) 0.2294(2) 0.0328(7) Uani 1 1 d . . .
H31 H 0.2456 0.5566 0.2001 0.039 Uiso 1 1 calc R . .
C32 C 0.1079(3) 0.4734(2) 0.1827(2) 0.0383(8) Uani 1 1 d . . .
H32 H 0.1112 0.4466 0.1154 0.046 Uiso 1 1 calc R . .
C33 C 0.0277(3) 0.4588(2) 0.2544(2) 0.0336(7) Uani 1 1 d . . .
C34 C -0.0720(3) 0.3986(3) 0.2424(3) 0.0486(9) Uani 1 1 d . . .
H34A H -0.1089 0.3970 0.3084 0.073 Uiso 1 1 calc R . .
H34B H -0.0490 0.3367 0.2242 0.073 Uiso 1 1 calc R . .
H34C H -0.1233 0.4225 0.1867 0.073 Uiso 1 1 calc R . .
C41 C 0.2986(2) 0.68015(19) 0.3701(2) 0.0252(6) Uani 1 1 d . . .
C42 C 0.3983(2) 0.7027(2) 0.4247(2) 0.0292(6) Uani 1 1 d . . .
H42 H 0.4126 0.6789 0.4933 0.035 Uiso 1 1 calc R . .
C43 C 0.4777(3) 0.7582(2) 0.3831(2) 0.0321(7) Uani 1 1 d . . .
H43 H 0.5456 0.7707 0.4221 0.039 Uiso 1 1 calc R . .
C44 C 0.4569(2) 0.7951(2) 0.2846(2) 0.0302(7) Uani 1 1 d . . .
C45 C 0.3550(3) 0.7813(2) 0.2310(2) 0.0318(7) Uani 1 1 d . . .
H45 H 0.3381 0.8104 0.1656 0.038 Uiso 1 1 calc R . .
C46 C 0.2779(2) 0.7247(2) 0.2739(2) 0.0295(7) Uani 1 1 d . . .
H46 H 0.2083 0.7156 0.2365 0.035 Uiso 1 1 calc R . .
C51 C 0.6079(4) 0.5093(3) 0.1166(3) 0.0553(10) Uani 1 1 d . . .
H51A H 0.6446 0.4921 0.1851 0.066 Uiso 1 1 calc R . .
H51B H 0.5584 0.4585 0.0930 0.066 Uiso 1 1 calc R . .
Cl1 Cl 0.70826(13) 0.52461(14) 0.02649(11) 0.1049(5) Uani 1 1 d . . .
Cl2 Cl 0.52805(13) 0.60756(8) 0.13232(10) 0.0820(4) Uani 1 1 d . . .
N11 N 0.1755(2) 0.49445(17) 0.55341(19) 0.0287(6) Uani 1 1 d . . .
N12 N 0.24923(18) 0.54258(16) 0.49745(18) 0.0247(5) Uani 1 1 d . . .
N21 N 0.0203(2) 0.64489(17) 0.5010(2) 0.0286(6) Uani 1 1 d . . .
N22 N 0.11890(19) 0.67642(16) 0.46711(18) 0.0240(5) Uani 1 1 d . . .
N31 N 0.0513(2) 0.50818(17) 0.34133(19) 0.0289(6) Uani 1 1 d . . .
N32 N 0.14546(19) 0.55702(16) 0.32414(18) 0.0246(5) 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 0.0207(3) 0.0248(3) 0.0231(3) -0.0012(2) 0.0057(2) -0.0017(2)
I1 0.03596(15) 0.04395(16) 0.05688(17) 0.00765(10) 0.01849(11) -0.00951(10)
B1 0.0219(16) 0.0288(17) 0.0236(17) 0.0014(13) 0.0030(13) 0.0006(13)
C11 0.0253(15) 0.0352(17) 0.0352(17) 0.0020(14) 0.0057(13) 0.0034(13)
C12 0.0303(17) 0.0370(18) 0.0416(19) 0.0066(15) -0.0002(14) 0.0084(14)
C13 0.0372(17) 0.0338(17) 0.0291(16) 0.0062(13) 0.0016(13) 0.0020(14)
C14 0.043(2) 0.053(2) 0.046(2) 0.0236(17) 0.0025(16) -0.0001(17)
C21 0.0298(15) 0.0246(15) 0.0309(16) 0.0006(12) 0.0013(12) -0.0009(12)
C22 0.0389(18) 0.0266(16) 0.0362(18) -0.0050(13) 0.0062(14) 0.0062(14)
C23 0.0287(16) 0.0355(17) 0.0364(17) -0.0056(14) 0.0077(13) 0.0061(14)
C24 0.0370(19) 0.042(2) 0.066(3) -0.0153(18) 0.0246(17) 0.0019(16)
C31 0.0368(17) 0.0343(17) 0.0286(16) -0.0017(13) 0.0132(13) -0.0009(14)
C32 0.049(2) 0.0405(19) 0.0263(16) -0.0095(14) 0.0090(14) -0.0037(16)
C33 0.0377(18) 0.0351(17) 0.0280(16) -0.0054(13) 0.0021(13) -0.0039(14)
C34 0.049(2) 0.057(2) 0.040(2) -0.0153(18) 0.0033(16) -0.0205(19)
C41 0.0237(15) 0.0269(15) 0.0257(15) 0.0003(12) 0.0060(12) -0.0009(12)
C42 0.0306(16) 0.0317(16) 0.0256(15) 0.0020(12) 0.0034(12) -0.0010(13)
C43 0.0272(15) 0.0345(17) 0.0346(17) -0.0017(14) 0.0026(13) -0.0051(13)
C44 0.0283(15) 0.0268(16) 0.0365(17) 0.0012(13) 0.0110(13) -0.0050(13)
C45 0.0335(16) 0.0345(17) 0.0280(16) 0.0076(13) 0.0068(13) 0.0013(14)
C46 0.0250(15) 0.0327(16) 0.0309(16) 0.0014(13) 0.0018(12) 0.0001(13)
C51 0.071(3) 0.052(2) 0.044(2) 0.0027(18) 0.0090(19) -0.005(2)
Cl1 0.1009(11) 0.1538(15) 0.0633(8) -0.0053(9) 0.0318(7) -0.0292(10)
Cl2 0.1201(11) 0.0563(7) 0.0672(8) 0.0007(6) -0.0130(7) 0.0186(7)
N11 0.0275(13) 0.0314(14) 0.0278(13) 0.0072(11) 0.0060(10) -0.0013(11)
N12 0.0208(12) 0.0282(13) 0.0256(13) 0.0013(10) 0.0047(9) -0.0009(10)
N21 0.0233(13) 0.0290(14) 0.0344(14) -0.0030(11) 0.0098(11) -0.0009(10)
N22 0.0219(12) 0.0257(13) 0.0249(12) 0.0010(10) 0.0055(10) 0.0011(10)
N31 0.0277(13) 0.0333(14) 0.0260(13) -0.0057(11) 0.0043(10) -0.0057(11)
N32 0.0235(12) 0.0259(12) 0.0250(13) -0.0002(10) 0.0063(10) -0.0005(10)
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 N21 2.137(2) . ?
Fe1 N21 2.137(2) 3_566 ?
Fe1 N31 2.162(2) . ?
Fe1 N31 2.162(2) 3_566 ?
Fe1 N11 2.188(2) . ?
Fe1 N11 2.188(2) 3_566 ?
I1 C44 2.098(3) . ?
B1 N22 1.560(4) . ?
B1 N32 1.561(4) . ?
B1 N12 1.567(4) . ?
B1 C41 1.622(4) . ?
C11 N12 1.338(4) . ?
C11 C12 1.358(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.382(5) . ?
C12 H12 0.9500 . ?
C13 N11 1.340(4) . ?
C13 C14 1.505(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C21 N22 1.346(4) . ?
C21 C22 1.378(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.382(4) . ?
C22 H22 0.9500 . ?
C23 N21 1.342(4) . ?
C23 C24 1.505(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C31 N32 1.351(4) . ?
C31 C32 1.361(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.390(5) . ?
C32 H32 0.9500 . ?
C33 N31 1.342(4) . ?
C33 C34 1.493(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C41 C42 1.393(4) . ?
C41 C46 1.402(4) . ?
C42 C43 1.388(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.380(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.386(4) . ?
C45 C46 1.385(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 Cl1 1.738(4) . ?
C51 Cl2 1.751(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
N11 N12 1.372(3) . ?
N21 N22 1.373(3) . ?
N31 N32 1.373(3) . ?