data_4300823
_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'
_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  10.4732(5)
_cell_length_b  15.8022(7)
_cell_length_c  11.5601(5)
_cell_angle_alpha  90.00
_cell_angle_beta  101.1200(10)
_cell_angle_gamma  90.00
_cell_volume  1877.27(15)
_cell_formula_units_Z  2
_cell_measurement_temperature  100(1)
_exptl_crystal_density_diffrn  1.716
_diffrn_ambient_temperature  100(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 0.0000 0.5000 0.01183(11) Uani 1 2 d S . .
I1 I -0.129450(17) 0.426311(12) 0.586432(17) 0.03057(8) Uani 1 1 d . . .
B1 B 0.2821(3) 0.12593(17) 0.5318(2) 0.0139(5) Uani 1 1 d . . .
C1 C 0.1798(2) 0.19978(15) 0.54393(19) 0.0152(5) Uani 1 1 d . . .
C2 C 0.0739(2) 0.21994(16) 0.4537(2) 0.0193(5) Uani 1 1 d . . .
H2 H 0.0591 0.1867 0.3840 0.014(6) Uiso 1 1 calc R . .
C3 C -0.0099(2) 0.28652(16) 0.4625(2) 0.0218(5) Uani 1 1 d . . .
H3 H -0.0807 0.2981 0.3997 0.023(7) Uiso 1 1 calc R . .
C4 C 0.0099(2) 0.33576(15) 0.5628(2) 0.0186(5) Uani 1 1 d . . .
C5 C 0.1185(2) 0.32267(16) 0.6504(2) 0.0184(5) Uani 1 1 d . . .
H5 H 0.1361 0.3591 0.7169 0.017(7) Uiso 1 1 calc R . .
C6 C 0.2014(2) 0.25556(15) 0.6399(2) 0.0160(5) Uani 1 1 d . . .
H6 H 0.2758 0.2472 0.7003 0.027(8) Uiso 1 1 calc R . .
C11 C 0.4088(2) 0.24865(16) 0.4493(2) 0.0180(5) Uani 1 1 d . . .
H11 H 0.3509 0.2937 0.4567 0.020(7) Uiso 1 1 calc R . .
C12 C 0.5211(2) 0.25558(16) 0.4062(2) 0.0195(5) Uani 1 1 d . . .
H12 H 0.5560 0.3054 0.3782 0.015(6) Uiso 1 1 calc R . .
C13 C 0.5739(2) 0.17405(16) 0.4119(2) 0.0165(5) Uani 1 1 d . . .
C14 C 0.6973(2) 0.14796(17) 0.3744(2) 0.0219(5) Uani 1 1 d . . .
H14A H 0.7071 0.0864 0.3812 0.035(9) Uiso 1 1 calc R . .
H14B H 0.7715 0.1754 0.4252 0.035(8) Uiso 1 1 calc R . .
H14C H 0.6941 0.1650 0.2924 0.045(10) Uiso 1 1 calc R . .
C21 C 0.3120(2) 0.08490(15) 0.7580(2) 0.0161(5) Uani 1 1 d . . .
H21 H 0.2408 0.1150 0.7780 0.015(6) Uiso 1 1 calc R . .
C22 C 0.3980(2) 0.03491(15) 0.8333(2) 0.0165(5) Uani 1 1 d . . .
H22 H 0.3992 0.0245 0.9144 0.024(7) Uiso 1 1 calc R . .
C23 C 0.4834(2) 0.00264(15) 0.7650(2) 0.0155(5) Uani 1 1 d . . .
C24 C 0.5952(3) -0.05569(16) 0.8066(2) 0.0209(5) Uani 1 1 d . . .
H24A H 0.6240 -0.0807 0.7384 0.031(8) Uiso 1 1 calc R . .
H24B H 0.5678 -0.1008 0.8547 0.048(10) Uiso 1 1 calc R . .
H24C H 0.6671 -0.0239 0.8539 0.047(10) Uiso 1 1 calc R . .
C31 C 0.1033(2) 0.02469(16) 0.4086(2) 0.0177(5) Uani 1 1 d . . .
H31 H 0.0264 0.0539 0.4173 0.026(8) Uiso 1 1 calc R . .
C32 C 0.1076(2) -0.05024(17) 0.3509(2) 0.0214(5) Uani 1 1 d . . .
H32 H 0.0357 -0.0825 0.3113 0.030(8) Uiso 1 1 calc R . .
C33 C 0.2396(2) -0.06983(15) 0.3621(2) 0.0179(5) Uani 1 1 d . . .
C34 C 0.2937(2) -0.14567(16) 0.3104(2) 0.0215(5) Uani 1 1 d . . .
H34A H 0.2768 -0.1407 0.2242 0.047(10) Uiso 1 1 calc R . .
H34B H 0.2520 -0.1970 0.3329 0.044(9) Uiso 1 1 calc R . .
H34C H 0.3878 -0.1489 0.3401 0.026(8) Uiso 1 1 calc R . .
N11 N 0.49657(19) 0.12052(12) 0.45697(16) 0.0137(4) Uani 1 1 d . . .
N12 N 0.39392(19) 0.16733(12) 0.47964(16) 0.0141(4) Uani 1 1 d . . .
N21 N 0.44972(19) 0.03138(12) 0.65359(16) 0.0136(4) Uani 1 1 d . . .
N22 N 0.34551(19) 0.08422(12) 0.65120(17) 0.0130(4) Uani 1 1 d . . .
N31 N 0.31197(19) -0.00929(12) 0.42452(16) 0.0146(4) Uani 1 1 d . . .
N32 N 0.22618(19) 0.05038(13) 0.45106(16) 0.0141(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 0.0118(2) 0.0128(2) 0.0110(2) -0.00024(17) 0.00247(17) -0.00010(17)
I1 0.02186(12) 0.02767(12) 0.04127(13) -0.00660(8) 0.00379(8) 0.01034(7)
B1 0.0145(13) 0.0156(14) 0.0118(12) -0.0009(10) 0.0030(10) -0.0011(10)
C1 0.0135(12) 0.0172(13) 0.0154(11) 0.0023(9) 0.0043(9) -0.0008(9)
C2 0.0204(13) 0.0209(14) 0.0159(11) -0.0016(10) 0.0017(9) 0.0020(10)
C3 0.0176(13) 0.0234(14) 0.0217(12) 0.0013(10) -0.0033(10) 0.0042(10)
C4 0.0154(13) 0.0159(13) 0.0255(13) 0.0008(10) 0.0063(10) 0.0058(9)
C5 0.0192(13) 0.0191(13) 0.0175(12) -0.0030(10) 0.0048(9) -0.0018(10)
C6 0.0152(12) 0.0172(13) 0.0150(11) 0.0012(9) 0.0019(9) -0.0005(9)
C11 0.0214(13) 0.0150(12) 0.0179(11) 0.0021(9) 0.0043(9) 0.0023(10)
C12 0.0224(14) 0.0174(13) 0.0199(12) 0.0030(10) 0.0070(10) -0.0011(10)
C13 0.0173(13) 0.0176(13) 0.0152(11) 0.0004(9) 0.0046(9) -0.0034(10)
C14 0.0210(14) 0.0197(14) 0.0273(13) 0.0010(11) 0.0099(10) -0.0015(10)
C21 0.0180(13) 0.0161(13) 0.0150(11) -0.0024(9) 0.0053(9) -0.0023(9)
C22 0.0186(13) 0.0176(13) 0.0131(11) -0.0005(9) 0.0026(9) -0.0018(10)
C23 0.0155(12) 0.0161(12) 0.0140(11) -0.0004(9) 0.0010(9) -0.0013(9)
C24 0.0228(14) 0.0239(14) 0.0153(12) 0.0040(10) 0.0021(10) 0.0044(11)
C31 0.0137(12) 0.0218(14) 0.0172(12) 0.0012(10) 0.0019(9) 0.0007(10)
C32 0.0150(13) 0.0258(14) 0.0220(13) -0.0038(10) 0.0003(10) -0.0044(10)
C33 0.0175(13) 0.0197(13) 0.0163(11) -0.0008(9) 0.0024(9) -0.0024(9)
C34 0.0199(13) 0.0215(14) 0.0231(13) -0.0078(10) 0.0038(10) -0.0017(11)
N11 0.0132(10) 0.0153(11) 0.0131(9) -0.0005(8) 0.0036(7) -0.0003(8)
N12 0.0159(11) 0.0139(10) 0.0131(9) -0.0006(8) 0.0041(7) 0.0008(8)
N21 0.0130(10) 0.0127(10) 0.0148(9) 0.0000(8) 0.0020(7) 0.0004(8)
N22 0.0122(10) 0.0131(10) 0.0145(9) -0.0013(7) 0.0046(7) -0.0002(7)
N31 0.0146(10) 0.0164(11) 0.0132(9) -0.0012(8) 0.0039(7) 0.0007(8)
N32 0.0136(10) 0.0158(10) 0.0132(9) -0.0001(8) 0.0033(7) 0.0008(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 1.967(2) 3_656 ?
Fe1 N11 1.967(2) . ?
Fe1 N31 1.9996(19) 3_656 ?
Fe1 N31 1.9996(19) . ?
Fe1 N21 2.0091(19) . ?
Fe1 N21 2.0091(19) 3_656 ?
I1 C4 2.099(2) . ?
B1 N22 1.558(3) . ?
B1 N32 1.559(3) . ?
B1 N12 1.561(3) . ?
B1 C1 1.609(3) . ?
C1 C6 1.401(3) . ?
C1 C2 1.404(3) . ?
C2 C3 1.386(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.378(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(3) . ?
C5 C6 1.391(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C11 N12 1.349(3) . ?
C11 C12 1.367(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.399(3) . ?
C12 H12 0.9500 . ?
C13 N11 1.344(3) . ?
C13 C14 1.498(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C21 N22 1.347(3) . ?
C21 C22 1.375(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.398(3) . ?
C22 H22 0.9500 . ?
C23 N21 1.346(3) . ?
C23 C24 1.495(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C31 N32 1.349(3) . ?
C31 C32 1.364(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.398(4) . ?
C32 H32 0.9500 . ?
C33 N31 1.341(3) . ?
C33 C34 1.499(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
N11 N12 1.371(3) . ?
N21 N22 1.370(3) . ?
N31 N32 1.377(3) . ?