#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/4/4300820.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_4300820 _journal_name_full 'Inorganic Chemistry' _journal_year 2005 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' 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 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 11.1677(6) _cell_length_b 13.0473(7) _cell_length_c 13.1043(7) _cell_angle_alpha 90.00 _cell_angle_beta 90.0800(10) _cell_angle_gamma 90.00 _cell_volume 1909.40(18) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _exptl_crystal_density_diffrn 1.687 _diffrn_ambient_temperature 150(2) 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 0.01677(9) Uani 1 2 d S . . I1 I 0.681079(12) 0.587283(12) 0.044500(11) 0.03304(7) Uani 1 1 d . . . B1 B 0.24236(18) 0.53183(16) 0.36868(16) 0.0180(4) Uani 1 1 d . . . C1 C 0.35486(16) 0.54616(15) 0.29241(15) 0.0196(3) Uani 1 1 d . . . C2 C 0.37538(17) 0.63887(16) 0.24128(15) 0.0229(4) Uani 1 1 d . . . H2 H 0.3249 0.6957 0.2555 0.027 Uiso 1 1 calc R . . C3 C 0.46730(18) 0.65070(16) 0.17025(15) 0.0244(4) Uani 1 1 d . . . H3 H 0.4794 0.7147 0.1372 0.029 Uiso 1 1 calc R . . C4 C 0.54072(17) 0.56792(17) 0.14852(15) 0.0229(4) Uani 1 1 d . . . C5 C 0.51986(17) 0.47344(17) 0.19341(16) 0.0244(4) Uani 1 1 d . . . H5 H 0.5681 0.4160 0.1762 0.029 Uiso 1 1 calc R . . C6 C 0.42756(17) 0.46364(16) 0.26387(15) 0.0231(4) Uani 1 1 d . . . H6 H 0.4133 0.3984 0.2938 0.028 Uiso 1 1 calc R . . C11 C 0.13191(18) 0.48289(16) 0.19958(15) 0.0231(4) Uani 1 1 d . . . H11 H 0.1970 0.4953 0.1546 0.028 Uiso 1 1 calc R . . C12 C 0.02021(19) 0.44882(17) 0.17101(15) 0.0258(4) Uani 1 1 d . . . H12 H -0.0071 0.4332 0.1041 0.031 Uiso 1 1 calc R . . C13 C -0.04432(17) 0.44230(15) 0.26220(15) 0.0214(4) Uani 1 1 d . . . C14 C -0.1718(2) 0.40887(18) 0.27523(18) 0.0308(5) Uani 1 1 d . . . H14A H -0.1904 0.4037 0.3481 0.046 Uiso 1 1 calc R . . H14B H -0.1832 0.3419 0.2429 0.046 Uiso 1 1 calc R . . H14C H -0.2252 0.4592 0.2432 0.046 Uiso 1 1 calc R . . C21 C 0.37094(18) 0.41721(16) 0.49280(17) 0.0249(4) Uani 1 1 d . . . H21 H 0.4477 0.4284 0.4637 0.030 Uiso 1 1 calc R . . C22 C 0.34832(18) 0.36242(17) 0.58031(16) 0.0266(4) Uani 1 1 d . . . H22 H 0.4049 0.3285 0.6227 0.032 Uiso 1 1 calc R . . C23 C 0.22446(17) 0.36737(15) 0.59350(15) 0.0223(4) Uani 1 1 d . . . C24 C 0.1522(2) 0.31864(18) 0.67578(17) 0.0298(4) Uani 1 1 d . . . H24A H 0.0668 0.3300 0.6624 0.045 Uiso 1 1 calc R . . H24B H 0.1736 0.3490 0.7417 0.045 Uiso 1 1 calc R . . H24C H 0.1685 0.2449 0.6773 0.045 Uiso 1 1 calc R . . C31 C 0.27668(18) 0.71601(16) 0.44812(16) 0.0238(4) Uani 1 1 d . . . H31 H 0.3574 0.7263 0.4277 0.029 Uiso 1 1 calc R . . C32 C 0.21009(19) 0.78225(16) 0.50630(16) 0.0254(4) Uani 1 1 d . . . H32 H 0.2342 0.8469 0.5326 0.030 Uiso 1 1 calc R . . C33 C 0.09914(17) 0.73416(15) 0.51848(15) 0.0222(4) Uani 1 1 d . . . C34 C -0.0073(2) 0.77253(17) 0.57602(18) 0.0312(5) Uani 1 1 d . . . H34A H -0.0806 0.7454 0.5449 0.047 Uiso 1 1 calc R . . H34B H -0.0089 0.8476 0.5737 0.047 Uiso 1 1 calc R . . H34C H -0.0022 0.7498 0.6472 0.047 Uiso 1 1 calc R . . N11 N 0.02395(14) 0.47107(13) 0.34085(12) 0.0199(3) Uani 1 1 d . . . N12 N 0.13417(14) 0.49592(12) 0.30191(12) 0.0180(3) Uani 1 1 d . . . N21 N 0.17491(14) 0.42360(13) 0.51859(14) 0.0202(3) Uani 1 1 d . . . N22 N 0.26614(13) 0.45255(13) 0.45502(12) 0.0190(3) Uani 1 1 d . . . N31 N 0.09901(14) 0.64334(12) 0.47028(12) 0.0196(3) Uani 1 1 d . . . N32 N 0.20861(14) 0.63369(12) 0.42468(12) 0.0192(3) 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 0.01442(17) 0.02093(18) 0.01497(17) -0.00053(13) 0.00056(13) -0.00181(13) I1 0.02571(9) 0.04694(11) 0.02651(10) 0.00139(6) 0.01001(6) -0.00308(5) B1 0.0147(8) 0.0209(9) 0.0183(9) -0.0005(7) 0.0024(7) -0.0006(7) C1 0.0149(8) 0.0240(9) 0.0199(8) 0.0012(7) 0.0011(6) -0.0012(6) C2 0.0207(9) 0.0253(9) 0.0227(9) 0.0019(7) 0.0024(7) 0.0022(7) C3 0.0236(9) 0.0280(10) 0.0217(9) 0.0040(7) 0.0024(7) -0.0018(7) C4 0.0162(8) 0.0346(10) 0.0179(9) -0.0016(7) 0.0024(7) -0.0027(7) C5 0.0189(9) 0.0301(10) 0.0241(9) -0.0013(8) 0.0026(7) 0.0029(7) C6 0.0208(9) 0.0241(9) 0.0244(9) 0.0012(7) 0.0028(7) -0.0005(7) C11 0.0255(9) 0.0269(9) 0.0170(9) -0.0022(7) 0.0026(7) 0.0001(7) C12 0.0299(10) 0.0290(10) 0.0186(9) -0.0021(8) -0.0040(8) -0.0008(8) C13 0.0218(9) 0.0218(9) 0.0205(9) -0.0006(7) -0.0030(7) -0.0018(7) C14 0.0244(10) 0.0401(13) 0.0279(11) 0.0002(9) -0.0060(8) -0.0101(8) C21 0.0162(9) 0.0311(10) 0.0273(10) 0.0006(8) -0.0032(7) -0.0002(7) C22 0.0219(9) 0.0325(11) 0.0256(10) 0.0036(8) -0.0051(7) 0.0012(8) C23 0.0236(9) 0.0233(9) 0.0201(9) 0.0007(7) -0.0021(7) -0.0018(7) C24 0.0302(10) 0.0342(11) 0.0249(10) 0.0105(8) -0.0016(8) -0.0031(8) C31 0.0214(9) 0.0248(9) 0.0251(10) -0.0011(7) 0.0009(7) -0.0047(7) C32 0.0282(10) 0.0226(9) 0.0254(10) -0.0030(7) 0.0004(8) -0.0045(7) C33 0.0240(9) 0.0220(9) 0.0206(9) -0.0017(7) 0.0014(7) 0.0001(7) C34 0.0299(10) 0.0278(10) 0.0361(12) -0.0072(9) 0.0102(9) 0.0008(8) N11 0.0164(7) 0.0242(8) 0.0191(7) 0.0000(6) 0.0005(6) -0.0031(6) N12 0.0169(7) 0.0203(7) 0.0169(7) -0.0003(6) 0.0021(6) -0.0004(5) N21 0.0175(7) 0.0239(8) 0.0193(8) 0.0021(6) 0.0012(6) -0.0029(6) N22 0.0141(7) 0.0226(8) 0.0202(7) 0.0015(6) 0.0008(6) -0.0009(6) N31 0.0160(7) 0.0226(8) 0.0204(7) -0.0019(6) 0.0035(6) 0.0003(6) N32 0.0158(7) 0.0223(8) 0.0196(7) -0.0006(6) 0.0023(6) -0.0023(6) 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 2.1366(16) . ? Fe1 N11 2.1366(16) 3_566 ? Fe1 N21 2.2062(17) . ? Fe1 N21 2.2062(17) 3_566 ? Fe1 N31 2.2075(16) 3_566 ? Fe1 N31 2.2075(16) . ? I1 C4 2.0940(19) . ? B1 N22 1.556(3) . ? B1 N12 1.563(3) . ? B1 N32 1.565(3) . ? B1 C1 1.617(3) . ? C1 C6 1.400(3) . ? C1 C2 1.402(3) . ? C2 C3 1.395(3) . ? C2 H2 0.9500 . ? C3 C4 1.386(3) . ? C3 H3 0.9500 . ? C4 C5 1.386(3) . ? C5 C6 1.391(3) . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? C11 N12 1.352(2) . ? C11 C12 1.376(3) . ? C11 H11 0.9500 . ? C12 C13 1.399(3) . ? C12 H12 0.9500 . ? C13 N11 1.335(2) . ? C13 C14 1.499(3) . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C21 N22 1.351(3) . ? C21 C22 1.375(3) . ? C21 H21 0.9500 . ? C22 C23 1.396(3) . ? C22 H22 0.9500 . ? C23 N21 1.344(3) . ? C23 C24 1.490(3) . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C31 N32 1.351(2) . ? C31 C32 1.372(3) . ? C31 H31 0.9500 . ? C32 C33 1.398(3) . ? C32 H32 0.9500 . ? C33 N31 1.343(2) . ? C33 C34 1.495(3) . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? N11 N12 1.372(2) . ? N21 N22 1.370(2) . ? N31 N32 1.369(2) . ? _cod_database_code 4300820