#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/4/4060426.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_4060426 _journal_name_full 'Organometallics' _journal_year 2005 _publ_section_title ; Dialkylaluminum Complexes with Chelating Anilido-Imine Ligands: Synthesis, Structures and Luminescent Properties ; _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 21c' loop_ _publ_author_name 'Liu, XiaoMing' 'Gao, Wei' 'Mu, Ying' 'Li, Guanghua' 'Ye, Ling' 'Xia, Hong' 'Ren, Yi' 'Feng, Shouhua' _chemical_formula_moiety C23H25AlN2 _chemical_formula_sum 'C23 H25 Al N2' _chemical_formula_weight 356.43 _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 11.960(2) _cell_length_b 8.9673(18) _cell_length_c 19.415(4) _cell_angle_alpha 90.00 _cell_angle_beta 96.72(3) _cell_angle_gamma 90.00 _cell_volume 2068.0(7) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.145 _diffrn_ambient_temperature 293(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 Al1 Al 0.22043(6) 0.67317(7) 0.02350(4) 0.0505(2) Uani 1 1 d . . . N1 N 0.29301(14) 0.56633(18) -0.04136(9) 0.0502(5) Uani 1 1 d . . . C15 C 0.34701(19) 0.6571(2) -0.08871(12) 0.0497(6) Uani 1 1 d . . . C1 C 0.29718(17) 0.4164(2) -0.05137(11) 0.0491(5) Uani 1 1 d . . . C7 C 0.19186(18) 0.3608(3) 0.04965(13) 0.0526(6) Uani 1 1 d . . . C6 C 0.35211(19) 0.3521(2) -0.10415(13) 0.0612(7) Uani 1 1 d . . . H6 H 0.3868 0.4138 -0.1337 0.073 Uiso 1 1 calc R . . N2 N 0.17155(15) 0.49627(19) 0.06933(10) 0.0503(5) Uani 1 1 d . . . C2 C 0.24758(17) 0.3175(2) -0.00702(12) 0.0504(6) Uani 1 1 d . . . C8 C 0.11478(19) 0.5088(2) 0.13011(13) 0.0528(6) Uani 1 1 d . . . C18 C 0.4518(2) 0.8335(3) -0.18101(14) 0.0654(7) Uani 1 1 d . . . C20 C 0.2920(2) 0.6978(3) -0.15168(13) 0.0632(7) Uani 1 1 d . . . H20 H 0.2180 0.6674 -0.1639 0.076 Uiso 1 1 calc R . . C13 C 0.1604(2) 0.4497(3) 0.19159(15) 0.0732(7) Uani 1 1 d . . . H13 H 0.2302 0.4029 0.1950 0.088 Uiso 1 1 calc R . . C3 C 0.2531(2) 0.1627(3) -0.01926(15) 0.0662(7) Uani 1 1 d . . . C16 C 0.4534(2) 0.7097(3) -0.07196(14) 0.0670(7) Uani 1 1 d . . . H16 H 0.4923 0.6876 -0.0289 0.080 Uiso 1 1 calc R . . C23 C 0.3227(2) 0.7810(3) 0.09107(14) 0.0759(8) Uani 1 1 d . . . H23A H 0.3752 0.7124 0.1151 0.114 Uiso 1 1 calc R . . H23B H 0.2805 0.8294 0.1238 0.114 Uiso 1 1 calc R . . H23C H 0.3629 0.8545 0.0677 0.114 Uiso 1 1 calc R . . C19 C 0.3449(2) 0.7832(3) -0.19714(13) 0.0688(7) Uani 1 1 d . . . H19 H 0.3063 0.8071 -0.2401 0.083 Uiso 1 1 calc R . . C5 C 0.3559(2) 0.2019(3) -0.11309(14) 0.0713(8) Uani 1 1 d . . . H5 H 0.3928 0.1634 -0.1487 0.086 Uiso 1 1 calc R . . C22 C 0.09397(19) 0.7838(3) -0.02182(15) 0.0742(8) Uani 1 1 d . . . H22A H 0.1198 0.8516 -0.0548 0.111 Uiso 1 1 calc R . . H22B H 0.0589 0.8390 0.0122 0.111 Uiso 1 1 calc R . . H22C H 0.0404 0.7158 -0.0453 0.111 Uiso 1 1 calc R . . C9 C 0.0126(2) 0.5787(3) 0.12658(14) 0.0693(7) Uani 1 1 d . . . H9 H -0.0181 0.6219 0.0851 0.083 Uiso 1 1 calc R . . C4 C 0.3060(2) 0.1050(3) -0.07030(16) 0.0776(8) Uani 1 1 d . . . H4 H 0.3092 0.0024 -0.0768 0.093 Uiso 1 1 calc R . . C10 C -0.0451(2) 0.5859(3) 0.18380(16) 0.0788(8) Uani 1 1 d . . . H10 H -0.1150 0.6327 0.1802 0.095 Uiso 1 1 calc R . . C17 C 0.5041(2) 0.7958(3) -0.11851(16) 0.0754(8) Uani 1 1 d . . . H17 H 0.5774 0.8290 -0.1060 0.090 Uiso 1 1 calc R . . C21 C 0.5095(3) 0.9245(3) -0.23103(16) 0.1003(11) Uani 1 1 d . . . H21A H 0.5473 1.0072 -0.2071 0.150 Uiso 1 1 calc R . . H21B H 0.4547 0.9610 -0.2672 0.150 Uiso 1 1 calc R . . H21C H 0.5634 0.8636 -0.2509 0.150 Uiso 1 1 calc R . . C11 C -0.0016(3) 0.5256(3) 0.24572(17) 0.0793(8) Uani 1 1 d . . . C12 C 0.1021(3) 0.4597(3) 0.24911(15) 0.0878(9) Uani 1 1 d . . . H12 H 0.1344 0.4206 0.2912 0.105 Uiso 1 1 calc R . . C14 C -0.0678(3) 0.5281(4) 0.30797(18) 0.1251(14) Uani 1 1 d . . . H14A H -0.0793 0.4278 0.3229 0.188 Uiso 1 1 calc R . . H14B H -0.1393 0.5751 0.2953 0.188 Uiso 1 1 calc R . . H14C H -0.0264 0.5830 0.3450 0.188 Uiso 1 1 calc R . . H3 H 0.2235(14) 0.099(2) 0.0143(10) 0.045(6) Uiso 1 1 d . . . H7 H 0.1739(15) 0.274(2) 0.0750(11) 0.051(6) Uiso 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 Al1 0.0518(4) 0.0444(3) 0.0561(4) -0.0010(3) 0.0104(3) -0.0023(3) N1 0.0541(11) 0.0449(10) 0.0531(11) 0.0027(9) 0.0119(9) 0.0009(9) C15 0.0576(15) 0.0476(11) 0.0456(14) -0.0035(10) 0.0127(12) 0.0022(11) C1 0.0421(12) 0.0497(12) 0.0552(14) -0.0034(11) 0.0044(11) 0.0034(10) C7 0.0482(14) 0.0488(13) 0.0598(16) 0.0093(12) 0.0020(12) -0.0043(11) C6 0.0629(16) 0.0572(14) 0.0664(17) -0.0012(12) 0.0198(13) 0.0024(12) N2 0.0482(11) 0.0485(10) 0.0543(12) 0.0002(8) 0.0071(9) -0.0018(9) C2 0.0468(12) 0.0437(11) 0.0609(15) 0.0011(11) 0.0072(11) -0.0004(10) C8 0.0556(14) 0.0491(12) 0.0544(16) 0.0011(11) 0.0091(12) -0.0081(11) C18 0.0831(19) 0.0580(14) 0.0598(18) -0.0005(13) 0.0284(16) -0.0065(14) C20 0.0653(16) 0.0642(15) 0.0599(17) -0.0025(13) 0.0062(13) -0.0072(13) C13 0.0758(18) 0.0767(16) 0.0677(18) 0.0107(15) 0.0112(15) 0.0029(14) C3 0.0732(18) 0.0470(13) 0.080(2) 0.0044(14) 0.0165(15) -0.0043(13) C16 0.0529(14) 0.0849(17) 0.0635(17) 0.0080(13) 0.0071(13) -0.0067(13) C23 0.0759(17) 0.0777(17) 0.0756(19) -0.0116(14) 0.0148(15) -0.0171(14) C19 0.092(2) 0.0672(15) 0.0473(15) 0.0030(12) 0.0101(14) 0.0007(15) C5 0.0796(18) 0.0600(15) 0.0778(19) -0.0107(13) 0.0241(15) 0.0043(13) C22 0.0688(17) 0.0601(14) 0.094(2) 0.0100(14) 0.0120(15) 0.0056(13) C9 0.0674(17) 0.0786(17) 0.0633(17) -0.0005(14) 0.0135(14) 0.0077(14) C4 0.087(2) 0.0505(14) 0.098(2) -0.0138(15) 0.0237(17) 0.0052(14) C10 0.0748(19) 0.092(2) 0.072(2) -0.0115(17) 0.0201(16) 0.0013(16) C17 0.0641(17) 0.0879(19) 0.076(2) 0.0044(16) 0.0165(16) -0.0170(15) C21 0.135(3) 0.090(2) 0.085(2) 0.0067(18) 0.051(2) -0.018(2) C11 0.094(2) 0.0758(18) 0.072(2) -0.0173(15) 0.0273(18) -0.0244(16) C12 0.105(2) 0.097(2) 0.061(2) 0.0097(16) 0.0098(18) -0.0033(19) C14 0.156(3) 0.142(3) 0.088(3) -0.013(2) 0.063(3) -0.017(3) 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 Al1 N1 1.8743(18) . ? Al1 C22 1.932(2) . ? Al1 N2 1.9421(18) . ? Al1 C23 1.943(3) . ? N1 C1 1.360(3) . ? N1 C15 1.437(3) . ? C15 C16 1.361(3) . ? C15 C20 1.368(3) . ? C1 C6 1.404(3) . ? C1 C2 1.414(3) . ? C7 N2 1.305(3) . ? C7 C2 1.406(3) . ? C6 C5 1.359(3) . ? N2 C8 1.433(3) . ? C2 C3 1.411(3) . ? C8 C13 1.360(3) . ? C8 C9 1.368(3) . ? C18 C17 1.342(4) . ? C18 C19 1.357(3) . ? C18 C21 1.498(3) . ? C20 C19 1.377(3) . ? C13 C12 1.387(4) . ? C3 C4 1.341(3) . ? C16 C17 1.382(3) . ? C5 C4 1.385(3) . ? C9 C10 1.377(3) . ? C10 C11 1.365(4) . ? C11 C12 1.369(4) . ? C11 C14 1.520(4) . ? _cod_database_code 4060426