#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/4/4300822.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_4300822
_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_sum  'C36 H38 B2 Fe I2 N12'
_chemical_formula_weight  970.05
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
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  10.7587(5)
_cell_length_b  15.7861(8)
_cell_length_c  11.6703(6)
_cell_angle_alpha  90.00
_cell_angle_beta  102.0760(10)
_cell_angle_gamma  90.00
_cell_volume  1938.20(17)
_cell_formula_units_Z  2
_cell_measurement_temperature  200(1)
_exptl_crystal_density_diffrn  1.662
_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 0.5000 0.5000 0.0000 0.02344(12) Uani 1 2 d S . .
I1 I -0.1262(2) 0.08344(14) 0.10416(19) 0.0574(3) Uani 0.50 1 d P . .
I2 I -0.1158(2) 0.06931(16) 0.0765(2) 0.0918(7) Uani 0.50 1 d P . .
B1 B 0.2828(3) 0.37242(18) 0.0324(2) 0.0286(6) Uani 1 1 d . . .
C1 C 0.1820(2) 0.29958(16) 0.0457(2) 0.0316(5) Uani 1 1 d . . .
C2 C 0.0765(3) 0.27972(19) -0.0432(2) 0.0422(7) Uani 1 1 d . . .
H2 H 0.0616 0.3122 -0.1133 0.064(10) Uiso 1 1 calc R . .
C3 C -0.0062(3) 0.2149(2) -0.0326(3) 0.0507(8) Uani 1 1 d . . .
H3 H -0.0774 0.2041 -0.0942 0.051(9) Uiso 1 1 calc R . .
C4 C 0.0146(3) 0.16606(19) 0.0671(3) 0.0452(7) Uani 1 1 d . . .
C5 C 0.1216(3) 0.17874(19) 0.1529(2) 0.0407(6) Uani 1 1 d . . .
H5 H 0.1395 0.1426 0.2195 0.042(8) Uiso 1 1 calc R . .
C6 C 0.2030(2) 0.24467(17) 0.1415(2) 0.0350(6) Uani 1 1 d . . .
H6 H 0.2765 0.2529 0.2016 0.034(7) Uiso 1 1 calc R . .
C11 C 0.4020(3) 0.24766(17) -0.0459(2) 0.0359(6) Uani 1 1 d . . .
H11 H 0.3442 0.2038 -0.0373 0.044(8) Uiso 1 1 calc R . .
C12 C 0.5101(3) 0.23747(18) -0.0880(2) 0.0416(6) Uani 1 1 d . . .
H12 H 0.5417 0.1864 -0.1141 0.050(9) Uiso 1 1 calc R . .
C13 C 0.5643(3) 0.31799(17) -0.0846(2) 0.0366(6) Uani 1 1 d . . .
C14 C 0.6848(3) 0.3427(2) -0.1213(3) 0.0480(7) Uani 1 1 d . . .
H14A H 0.7566 0.3125 -0.0729 0.086(13) Uiso 1 1 calc R . .
H14B H 0.6979 0.4039 -0.1112 0.057(9) Uiso 1 1 calc R . .
H14C H 0.6786 0.3278 -0.2039 0.076(12) Uiso 1 1 calc R . .
C21 C 0.3056(3) 0.41828(17) 0.2543(2) 0.0356(6) Uani 1 1 d . . .
H21 H 0.2335 0.3900 0.2712 0.042(8) Uiso 1 1 calc R . .
C22 C 0.3869(3) 0.46877(18) 0.3300(2) 0.0402(6) Uani 1 1 d . . .
H22 H 0.3837 0.4819 0.4087 0.043(8) Uiso 1 1 calc R . .
C23 C 0.4757(3) 0.49713(17) 0.2675(2) 0.0377(6) Uani 1 1 d . . .
C24 C 0.5867(3) 0.5544(2) 0.3109(3) 0.0519(8) Uani 1 1 d . . .
H24A H 0.6200 0.5754 0.2442 0.089(14) Uiso 1 1 calc R . .
H24B H 0.6534 0.5228 0.3640 0.106(16) Uiso 1 1 calc R . .
H24C H 0.5593 0.6023 0.3529 0.108(16) Uiso 1 1 calc R . .
C31 C 0.1061(3) 0.4744(2) -0.0864(3) 0.0474(7) Uani 1 1 d . . .
H31 H 0.0322 0.4459 -0.0741 0.053(9) Uiso 1 1 calc R . .
C32 C 0.1070(3) 0.5487(2) -0.1446(3) 0.0588(9) Uani 1 1 d . . .
H32 H 0.0354 0.5815 -0.1807 0.077(12) Uiso 1 1 calc R . .
C33 C 0.2335(3) 0.56705(18) -0.1405(2) 0.0442(7) Uani 1 1 d . . .
C34 C 0.2865(3) 0.6418(2) -0.1939(3) 0.0571(9) Uani 1 1 d . . .
H34A H 0.2725 0.6342 -0.2789 0.104(15) Uiso 1 1 calc R . .
H34B H 0.3779 0.6463 -0.1611 0.078(12) Uiso 1 1 calc R . .
H34C H 0.2438 0.6936 -0.1763 0.090(13) Uiso 1 1 calc R . .
N11 N 0.49152(18) 0.37380(13) -0.04202(17) 0.0297(4) Uani 1 1 d . . .
N12 N 0.39016(18) 0.32963(13) -0.01831(16) 0.0277(4) Uani 1 1 d . . .
N21 N 0.44808(19) 0.46587(14) 0.15831(17) 0.0333(5) Uani 1 1 d . . .
N22 N 0.34395(19) 0.41497(13) 0.15196(16) 0.0295(4) Uani 1 1 d . . .
N31 N 0.3068(2) 0.50635(13) -0.08059(17) 0.0335(5) Uani 1 1 d . . .
N32 N 0.22622(19) 0.44760(14) -0.04904(17) 0.0307(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 0.0250(2) 0.0227(2) 0.0226(2) -0.00027(18) 0.00515(17) 0.00036(17)
I1 0.0410(3) 0.0548(4) 0.0774(7) 0.0138(4) 0.0148(4) -0.0133(3)
I2 0.0666(10) 0.0985(14) 0.1020(13) 0.0308(8) -0.0013(7) -0.0472(8)
B1 0.0289(14) 0.0337(15) 0.0224(12) -0.0006(11) 0.0038(10) 0.0026(11)
C1 0.0301(13) 0.0364(14) 0.0287(12) -0.0005(10) 0.0072(10) -0.0013(10)
C2 0.0429(16) 0.0477(17) 0.0322(13) 0.0069(12) -0.0008(11) -0.0092(12)
C3 0.0408(16) 0.0526(19) 0.0504(17) 0.0069(14) -0.0092(13) -0.0109(13)
C4 0.0341(14) 0.0446(17) 0.0572(18) 0.0060(14) 0.0107(12) -0.0110(12)
C5 0.0404(15) 0.0453(17) 0.0377(14) 0.0106(12) 0.0113(11) -0.0009(12)
C6 0.0321(13) 0.0420(16) 0.0300(12) 0.0005(11) 0.0041(10) 0.0002(11)
C11 0.0414(15) 0.0292(14) 0.0374(13) -0.0048(11) 0.0087(11) -0.0011(11)
C12 0.0473(16) 0.0337(15) 0.0462(15) -0.0063(12) 0.0153(12) 0.0069(12)
C13 0.0372(14) 0.0371(15) 0.0367(13) -0.0014(11) 0.0109(11) 0.0075(11)
C14 0.0452(17) 0.0415(17) 0.0642(19) -0.0040(14) 0.0270(15) 0.0083(13)
C21 0.0440(16) 0.0377(15) 0.0268(12) 0.0024(10) 0.0113(11) 0.0080(11)
C22 0.0564(17) 0.0398(16) 0.0235(12) -0.0031(11) 0.0059(11) 0.0120(13)
C23 0.0426(15) 0.0378(15) 0.0289(12) -0.0068(11) -0.0016(11) 0.0053(11)
C24 0.0516(18) 0.062(2) 0.0375(15) -0.0191(15) -0.0015(14) -0.0078(15)
C31 0.0306(15) 0.0486(19) 0.0575(18) -0.0066(14) -0.0037(13) 0.0048(12)
C32 0.0492(19) 0.0462(19) 0.068(2) 0.0013(16) -0.0182(15) 0.0159(14)
C33 0.0543(18) 0.0388(16) 0.0348(14) 0.0032(12) -0.0013(12) 0.0122(13)
C34 0.073(2) 0.0434(19) 0.0495(18) 0.0198(14) 0.0010(16) 0.0134(16)
N11 0.0282(10) 0.0296(11) 0.0325(10) 0.0002(9) 0.0092(8) 0.0020(8)
N12 0.0313(10) 0.0263(11) 0.0254(9) -0.0008(8) 0.0055(8) 0.0000(8)
N21 0.0287(11) 0.0398(12) 0.0306(10) -0.0087(9) 0.0047(8) -0.0014(9)
N22 0.0298(11) 0.0340(12) 0.0247(10) -0.0021(8) 0.0060(8) 0.0036(8)
N31 0.0389(12) 0.0326(12) 0.0297(10) 0.0055(9) 0.0087(9) 0.0059(9)
N32 0.0281(11) 0.0358(12) 0.0275(10) -0.0009(9) 0.0040(8) 0.0034(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 2.049(2) . ?
Fe1 N11 2.049(2) 3_665 ?
Fe1 N31 2.097(2) . ?
Fe1 N31 2.097(2) 3_665 ?
Fe1 N21 2.109(2) 3_665 ?
Fe1 N21 2.109(2) . ?
I1 C4 2.111(4) . ?
I2 C4 2.092(4) . ?
B1 N12 1.557(3) . ?
B1 N32 1.562(3) . ?
B1 N22 1.564(3) . ?
B1 C1 1.610(4) . ?
C1 C6 1.396(3) . ?
C1 C2 1.403(3) . ?
C2 C3 1.378(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.375(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.373(4) . ?
C5 C6 1.385(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C11 N12 1.346(3) . ?
C11 C12 1.363(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.396(4) . ?
C12 H12 0.9500 . ?
C13 N11 1.341(3) . ?
C13 C14 1.500(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C21 N22 1.344(3) . ?
C21 C22 1.363(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.391(4) . ?
C22 H22 0.9500 . ?
C23 N21 1.340(3) . ?
C23 C24 1.499(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C31 N32 1.343(3) . ?
C31 C32 1.356(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.382(5) . ?
C32 H32 0.9500 . ?
C33 N31 1.341(3) . ?
C33 C34 1.501(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
N11 N12 1.370(3) . ?
N21 N22 1.368(3) . ?
N31 N32 1.371(3) . ?