data_4300825
_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  11.8468(7)
_cell_length_b  14.5537(9)
_cell_length_c  12.7124(8)
_cell_angle_alpha  90.00
_cell_angle_beta  93.3170(10)
_cell_angle_gamma  90.00
_cell_volume  2188.1(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  100(1)
_exptl_crystal_density_diffrn  1.730
_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 0.0000 0.5000 0.5000 0.01241(11) Uani 1 2 d S . .
I1 I 0.584072(14) 0.872579(12) 0.221107(14) 0.02460(7) Uani 1 1 d . . .
B1 B 0.2027(2) 0.60730(19) 0.4161(2) 0.0154(5) Uani 1 1 d . . .
C11 C 0.3466(2) 0.50599(17) 0.53477(19) 0.0187(5) Uani 1 1 d . . .
H11 H 0.4162 0.5279 0.5111 0.022 Uiso 1 1 calc R . .
C12 C 0.3351(2) 0.43916(18) 0.6094(2) 0.0205(5) Uani 1 1 d . . .
H12 H 0.3938 0.4068 0.6475 0.025 Uiso 1 1 calc R . .
C13 C 0.2182(2) 0.42860(16) 0.61744(19) 0.0174(5) Uani 1 1 d . . .
C14 C 0.1633(2) 0.36282(18) 0.6889(2) 0.0236(6) Uani 1 1 d . . .
H14A H 0.1632 0.3891 0.7599 0.035 Uiso 1 1 calc R . .
H14B H 0.2055 0.3048 0.6915 0.035 Uiso 1 1 calc R . .
H14C H 0.0853 0.3514 0.6622 0.035 Uiso 1 1 calc R . .
C21 C 0.1210(2) 0.76166(16) 0.48779(18) 0.0165(5) Uani 1 1 d . . .
H21 H 0.1807 0.8017 0.4708 0.020 Uiso 1 1 calc R . .
C22 C 0.0250(2) 0.78649(17) 0.53658(19) 0.0186(5) Uani 1 1 d . . .
H22 H 0.0053 0.8462 0.5595 0.022 Uiso 1 1 calc R . .
C23 C -0.0375(2) 0.70601(17) 0.54555(19) 0.0173(5) Uani 1 1 d . . .
C24 C -0.1495(2) 0.69686(18) 0.5938(2) 0.0228(6) Uani 1 1 d . . .
H24A H -0.1819 0.6363 0.5767 0.034 Uiso 1 1 calc R . .
H24B H -0.2009 0.7449 0.5657 0.034 Uiso 1 1 calc R . .
H24C H -0.1390 0.7034 0.6704 0.034 Uiso 1 1 calc R . .
C31 C 0.1666(2) 0.53002(17) 0.22820(19) 0.0180(5) Uani 1 1 d . . .
H31 H 0.2301 0.5530 0.1941 0.022 Uiso 1 1 calc R . .
C32 C 0.0869(2) 0.47113(17) 0.1851(2) 0.0200(5) Uani 1 1 d . . .
H32 H 0.0833 0.4464 0.1158 0.024 Uiso 1 1 calc R . .
C33 C 0.0115(2) 0.45461(17) 0.26377(19) 0.0174(5) Uani 1 1 d . . .
C34 C -0.0902(2) 0.39422(19) 0.2545(2) 0.0215(5) Uani 1 1 d . . .
H34A H -0.1240 0.3904 0.3229 0.032 Uiso 1 1 calc R . .
H34B H -0.0681 0.3326 0.2324 0.032 Uiso 1 1 calc R . .
H34C H -0.1454 0.4199 0.2022 0.032 Uiso 1 1 calc R . .
C41 C 0.29952(19) 0.67255(16) 0.37102(18) 0.0155(5) Uani 1 1 d . . .
C42 C 0.4008(2) 0.69641(17) 0.42692(19) 0.0182(5) Uani 1 1 d . . .
H42 H 0.4155 0.6720 0.4957 0.022 Uiso 1 1 calc R . .
C43 C 0.4806(2) 0.75431(17) 0.38586(19) 0.0190(5) Uani 1 1 d . . .
H43 H 0.5491 0.7677 0.4254 0.023 Uiso 1 1 calc R . .
C44 C 0.4593(2) 0.79217(17) 0.2871(2) 0.0184(5) Uani 1 1 d . . .
C45 C 0.3565(2) 0.77594(17) 0.23179(19) 0.0185(5) Uani 1 1 d . . .
H45 H 0.3397 0.8048 0.1657 0.022 Uiso 1 1 calc R . .
C46 C 0.2790(2) 0.71727(17) 0.27395(19) 0.0174(5) Uani 1 1 d . . .
H46 H 0.2089 0.7069 0.2356 0.021 Uiso 1 1 calc R . .
C51 C 0.6165(3) 0.5080(2) 0.1129(2) 0.0308(6) Uani 1 1 d . . .
H51A H 0.6510 0.4915 0.1831 0.037 Uiso 1 1 calc R . .
H51B H 0.5694 0.4556 0.0870 0.037 Uiso 1 1 calc R . .
Cl1 Cl 0.72429(8) 0.52743(8) 0.02574(7) 0.0556(3) Uani 1 1 d . . .
Cl2 Cl 0.52987(8) 0.60572(6) 0.12492(6) 0.0445(2) Uani 1 1 d . . .
N11 N 0.16241(17) 0.48636(13) 0.55020(15) 0.0152(4) Uani 1 1 d . . .
N12 N 0.24325(16) 0.53545(14) 0.50060(15) 0.0148(4) Uani 1 1 d . . .
N21 N 0.01830(17) 0.63522(13) 0.50510(16) 0.0146(4) Uani 1 1 d . . .
N22 N 0.11573(16) 0.67026(13) 0.46813(15) 0.0141(4) Uani 1 1 d . . .
N31 N 0.04490(16) 0.50125(13) 0.35113(15) 0.0147(4) Uani 1 1 d . . .
N32 N 0.13980(16) 0.55000(13) 0.32781(15) 0.0148(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 0.0129(2) 0.0125(2) 0.0121(2) -0.00006(17) 0.00299(17) -0.00029(17)
I1 0.01917(10) 0.02511(11) 0.03037(11) 0.00345(7) 0.00876(7) -0.00527(6)
B1 0.0143(13) 0.0174(13) 0.0146(13) 0.0013(10) 0.0022(10) 0.0009(10)
C11 0.0151(11) 0.0211(12) 0.0203(12) -0.0015(10) 0.0033(9) 0.0023(10)
C12 0.0182(12) 0.0211(13) 0.0219(13) 0.0005(10) -0.0014(10) 0.0057(10)
C13 0.0200(12) 0.0165(12) 0.0156(12) -0.0009(9) 0.0011(9) 0.0027(10)
C14 0.0254(14) 0.0228(13) 0.0225(14) 0.0089(10) 0.0019(11) 0.0012(11)
C21 0.0180(11) 0.0144(11) 0.0173(12) 0.0003(9) 0.0024(9) -0.0012(9)
C22 0.0210(12) 0.0160(12) 0.0190(12) -0.0001(10) 0.0026(10) 0.0037(10)
C23 0.0174(12) 0.0187(12) 0.0158(12) -0.0008(9) 0.0023(9) 0.0027(10)
C24 0.0201(13) 0.0208(13) 0.0285(14) -0.0044(11) 0.0102(11) 0.0004(10)
C31 0.0211(12) 0.0187(12) 0.0148(12) -0.0003(9) 0.0064(9) 0.0003(10)
C32 0.0246(13) 0.0210(13) 0.0145(12) -0.0035(10) 0.0034(10) 0.0004(10)
C33 0.0198(12) 0.0170(12) 0.0155(12) -0.0013(9) 0.0017(9) -0.0012(10)
C34 0.0225(13) 0.0244(13) 0.0175(12) -0.0041(10) 0.0017(10) -0.0056(10)
C41 0.0154(11) 0.0146(11) 0.0170(12) -0.0018(9) 0.0047(9) 0.0004(9)
C42 0.0213(12) 0.0175(12) 0.0159(12) -0.0002(9) 0.0027(10) 0.0006(10)
C43 0.0172(12) 0.0204(12) 0.0193(12) -0.0033(10) -0.0001(10) -0.0020(10)
C44 0.0166(12) 0.0144(12) 0.0251(13) -0.0001(10) 0.0090(10) -0.0009(9)
C45 0.0201(12) 0.0188(12) 0.0169(12) 0.0018(10) 0.0037(10) 0.0029(10)
C46 0.0154(11) 0.0184(12) 0.0184(12) -0.0009(10) 0.0023(9) 0.0003(9)
C51 0.0409(17) 0.0281(15) 0.0239(14) 0.0016(11) 0.0051(12) -0.0007(13)
Cl1 0.0586(6) 0.0789(7) 0.0307(4) -0.0006(4) 0.0153(4) -0.0168(5)
Cl2 0.0681(6) 0.0311(4) 0.0329(4) 0.0020(3) -0.0090(4) 0.0110(4)
N11 0.0171(10) 0.0152(10) 0.0136(10) 0.0009(8) 0.0038(8) -0.0013(8)
N12 0.0141(10) 0.0160(10) 0.0146(10) 0.0008(8) 0.0029(8) -0.0011(8)
N21 0.0144(10) 0.0149(10) 0.0148(10) 0.0002(7) 0.0036(8) -0.0010(8)
N22 0.0141(9) 0.0141(10) 0.0141(10) 0.0012(8) 0.0031(8) -0.0006(8)
N31 0.0146(10) 0.0145(10) 0.0153(10) 0.0011(8) 0.0026(8) -0.0020(8)
N32 0.0155(10) 0.0153(10) 0.0140(10) 0.0002(8) 0.0045(8) -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 N21 1.9804(19) . ?
Fe1 N21 1.9805(19) 3_566 ?
Fe1 N31 1.9953(19) 3_566 ?
Fe1 N31 1.9953(19) . ?
Fe1 N11 2.002(2) 3_566 ?
Fe1 N11 2.002(2) . ?
I1 C44 2.098(2) . ?
B1 N32 1.553(3) . ?
B1 N22 1.555(3) . ?
B1 N12 1.555(3) . ?
B1 C41 1.619(3) . ?
C11 N12 1.345(3) . ?
C11 C12 1.371(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.402(4) . ?
C12 H12 0.9500 . ?
C13 N11 1.345(3) . ?
C13 C14 1.495(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C21 N22 1.354(3) . ?
C21 C22 1.375(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.394(3) . ?
C22 H22 0.9500 . ?
C23 N21 1.343(3) . ?
C23 C24 1.500(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C31 N32 1.355(3) . ?
C31 C32 1.367(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.400(3) . ?
C32 H32 0.9500 . ?
C33 N31 1.342(3) . ?
C33 C34 1.491(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C41 C42 1.402(3) . ?
C41 C46 1.404(3) . ?
C42 C43 1.390(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.381(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.390(4) . ?
C45 C46 1.385(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 Cl1 1.761(3) . ?
C51 Cl2 1.766(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
N11 N12 1.377(3) . ?
N21 N22 1.370(3) . ?
N31 N32 1.376(3) . ?