#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/4/4300819.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_4300819
_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  'C30 H26 B2 Fe I2 N12'
_chemical_formula_sum  'C30 H26 B2 Fe I2 N12'
_chemical_formula_weight  885.90
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, -y+1/2, z+1/2'
 '-x, y, -z+1/2'
 'x+1/2, -y+1/2, -z'
 '-x, -y, -z'
 'x-1/2, y-1/2, -z-1/2'
 'x, -y, z-1/2'
 '-x-1/2, y-1/2, z'
_cell_length_a  18.0250(9)
_cell_length_b  8.7070(4)
_cell_length_c  20.7543(10)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  3257.3(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  150(1)
_exptl_crystal_density_diffrn  1.807
_diffrn_ambient_temperature  150(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 0.0000 0.0000 0.01645(13) Uani 1 2 d S . .
I1 I 0.206940(14) 0.68038(3) 0.314779(11) 0.03625(9) Uani 1 1 d . . .
B1 B 0.09054(19) 0.1964(4) 0.09797(17) 0.0209(7) Uani 1 1 d . . .
C1 C 0.12764(16) 0.3082(3) 0.15046(15) 0.0221(6) Uani 1 1 d . . .
C2 C 0.09924(17) 0.3082(4) 0.21341(16) 0.0266(7) Uani 1 1 d . . .
H2 H 0.0630 0.2337 0.2246 0.032 Uiso 1 1 calc R . .
C3 C 0.12189(18) 0.4125(4) 0.25987(15) 0.0280(7) Uani 1 1 d . . .
H3 H 0.1018 0.4082 0.3022 0.034 Uiso 1 1 calc R . .
C4 C 0.17417(17) 0.5232(4) 0.24406(15) 0.0248(6) Uani 1 1 d . . .
C5 C 0.20242(17) 0.5292(4) 0.18215(16) 0.0266(7) Uani 1 1 d . . .
H5 H 0.2379 0.6054 0.1710 0.032 Uiso 1 1 calc R . .
C6 C 0.17907(17) 0.4242(4) 0.13637(15) 0.0251(6) Uani 1 1 d . . .
H6 H 0.1986 0.4310 0.0939 0.030 Uiso 1 1 calc R . .
C11 C 0.08825(17) -0.0414(4) 0.17958(15) 0.0262(7) Uani 1 1 d . . .
H11 H 0.1213 -0.0058 0.2120 0.031 Uiso 1 1 calc R . .
C12 C 0.05316(19) -0.1815(4) 0.17894(16) 0.0296(7) Uani 1 1 d . . .
H12 H 0.0563 -0.2607 0.2103 0.036 Uiso 1 1 calc R . .
C13 C 0.01201(17) -0.1820(3) 0.12229(16) 0.0252(7) Uani 1 1 d . . .
H13 H -0.0189 -0.2642 0.1086 0.030 Uiso 1 1 calc R . .
C21 C -0.00956(16) 0.4163(3) 0.08709(15) 0.0223(6) Uani 1 1 d . . .
H21 H 0.0112 0.4880 0.1165 0.027 Uiso 1 1 calc R . .
C22 C -0.07257(17) 0.4380(3) 0.05182(16) 0.0244(6) Uani 1 1 d . . .
H22 H -0.1042 0.5253 0.0518 0.029 Uiso 1 1 calc R . .
C23 C -0.08043(16) 0.3042(3) 0.01580(15) 0.0224(6) Uani 1 1 d . . .
H23 H -0.1195 0.2849 -0.0138 0.027 Uiso 1 1 calc R . .
C31 C 0.21000(16) 0.1747(4) 0.02131(16) 0.0238(6) Uani 1 1 d . . .
H31 H 0.2459 0.2291 0.0458 0.029 Uiso 1 1 calc R . .
C32 C 0.22289(16) 0.1011(4) -0.03621(15) 0.0248(7) Uani 1 1 d . . .
H32 H 0.2683 0.0947 -0.0592 0.030 Uiso 1 1 calc R . .
C33 C 0.15481(16) 0.0379(3) -0.05329(15) 0.0223(6) Uani 1 1 d . . .
H33 H 0.1461 -0.0202 -0.0913 0.027 Uiso 1 1 calc R . .
N11 N 0.02168(13) -0.0524(3) 0.09007(12) 0.0195(5) Uani 1 1 d . . .
N12 N 0.06778(13) 0.0371(3) 0.12624(12) 0.0209(5) Uani 1 1 d . . .
N21 N -0.02536(13) 0.2069(3) 0.02884(12) 0.0187(5) Uani 1 1 d . . .
N22 N 0.01853(13) 0.2762(3) 0.07332(12) 0.0189(5) Uani 1 1 d . . .
N31 N 0.10362(13) 0.0700(3) -0.00926(11) 0.0191(5) Uani 1 1 d . . .
N32 N 0.13765(13) 0.1568(3) 0.03726(12) 0.0200(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 0.0148(3) 0.0147(3) 0.0198(3) -0.0009(2) 0.0004(2) 0.0003(2)
I1 0.04575(16) 0.03138(14) 0.03161(14) -0.00679(9) -0.01018(10) -0.00830(10)
B1 0.0195(15) 0.0199(16) 0.0234(17) -0.0001(13) 0.0019(13) 0.0002(13)
C1 0.0162(13) 0.0245(15) 0.0256(15) -0.0028(12) -0.0009(12) 0.0005(12)
C2 0.0203(15) 0.0309(17) 0.0287(16) -0.0019(14) 0.0028(13) -0.0049(13)
C3 0.0296(16) 0.0344(18) 0.0201(15) -0.0040(13) 0.0038(13) -0.0041(14)
C4 0.0273(15) 0.0231(15) 0.0241(15) -0.0051(13) -0.0067(13) 0.0003(13)
C5 0.0251(16) 0.0248(16) 0.0299(17) 0.0015(13) 0.0000(13) -0.0052(13)
C6 0.0255(15) 0.0252(16) 0.0245(16) -0.0012(13) 0.0017(13) -0.0013(13)
C11 0.0239(15) 0.0318(17) 0.0228(15) 0.0024(13) -0.0037(12) 0.0026(13)
C12 0.0313(17) 0.0289(17) 0.0288(17) 0.0090(14) 0.0020(13) 0.0031(14)
C13 0.0248(16) 0.0202(15) 0.0307(17) 0.0024(13) 0.0020(13) 0.0007(12)
C21 0.0225(15) 0.0179(14) 0.0263(15) -0.0037(12) 0.0037(12) -0.0001(12)
C22 0.0236(15) 0.0168(14) 0.0328(17) -0.0002(13) 0.0045(13) 0.0027(12)
C23 0.0174(14) 0.0216(15) 0.0281(16) 0.0011(12) 0.0002(12) 0.0016(11)
C31 0.0153(14) 0.0280(16) 0.0281(16) 0.0023(13) -0.0012(12) -0.0002(12)
C32 0.0163(14) 0.0320(17) 0.0261(16) 0.0004(13) 0.0026(12) 0.0033(12)
C33 0.0220(14) 0.0218(15) 0.0233(15) 0.0005(12) 0.0003(12) 0.0018(12)
N11 0.0180(12) 0.0174(12) 0.0229(13) 0.0009(10) -0.0009(10) 0.0005(9)
N12 0.0193(12) 0.0215(13) 0.0219(12) -0.0009(10) -0.0006(10) 0.0005(10)
N21 0.0171(11) 0.0174(12) 0.0217(12) -0.0005(10) 0.0000(10) -0.0018(9)
N22 0.0168(11) 0.0189(12) 0.0210(12) -0.0026(10) 0.0019(10) -0.0012(9)
N31 0.0187(12) 0.0193(12) 0.0195(12) -0.0013(10) 0.0003(9) -0.0008(10)
N32 0.0166(12) 0.0218(12) 0.0217(12) -0.0015(10) -0.0010(10) -0.0009(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 1.952(2) 5 ?
Fe1 N21 1.952(2) . ?
Fe1 N11 1.963(2) 5 ?
Fe1 N11 1.963(2) . ?
Fe1 N31 1.974(2) 5 ?
Fe1 N31 1.974(2) . ?
I1 C4 2.092(3) . ?
B1 N32 1.558(4) . ?
B1 N22 1.559(4) . ?
B1 N12 1.561(4) . ?
B1 C1 1.607(4) . ?
C1 C6 1.402(4) . ?
C1 C2 1.403(5) . ?
C2 C3 1.386(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(4) . ?
C5 C6 1.384(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C11 N12 1.353(4) . ?
C11 C12 1.374(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.390(5) . ?
C12 H12 0.9500 . ?
C13 N11 1.323(4) . ?
C13 H13 0.9500 . ?
C21 N22 1.351(4) . ?
C21 C22 1.364(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.392(4) . ?
C22 H22 0.9500 . ?
C23 N21 1.333(4) . ?
C23 H23 0.9500 . ?
C31 N32 1.354(4) . ?
C31 C32 1.375(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.391(4) . ?
C32 H32 0.9500 . ?
C33 N31 1.328(4) . ?
C33 H33 0.9500 . ?
N11 N12 1.364(3) . ?
N21 N22 1.357(3) . ?
N31 N32 1.371(3) . ?