#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/29/4062904.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_4062904
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049749z
_journal_year                    2004
_chemical_formula_moiety         'C16 H15 Al N3, C4 H8 Li O'
_chemical_formula_sum            'C20 H23 Al Li N3 O'
_chemical_formula_weight         355.33
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                76.84(3)
_cell_angle_beta                 71.93(3)
_cell_angle_gamma                75.70(3)
_cell_formula_units_Z            2
_cell_length_a                   8.7990(18)
_cell_length_b                   9.761(2)
_cell_length_c                   12.690(3)
_cell_measurement_temperature    180(2)
_cell_volume                     990.5(3)
_diffrn_ambient_temperature      180(2)
_exptl_crystal_density_diffrn    1.191
_cod_database_code               4062904
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.23255(9) 0.15929(7) 0.29760(6) 0.03477(19) Uani 1 1 d . . .
C1 C 0.3095(4) -0.0458(3) 0.3510(2) 0.0550(7) Uani 1 1 d . . .
H1A H 0.2320 -0.0781 0.4212 0.083 Uiso 1 1 calc R . .
H1B H 0.4165 -0.0583 0.3641 0.083 Uiso 1 1 calc R . .
H1C H 0.3181 -0.1024 0.2941 0.083 Uiso 1 1 calc R . .
C11 C 0.2491(3) 0.2995(2) 0.38692(18) 0.0351(5) Uani 1 1 d . . .
C12 C 0.3070(3) 0.2660(3) 0.4830(2) 0.0430(6) Uani 1 1 d . . .
H12 H 0.179(3) 0.645(3) 0.365(2) 0.051(7) Uiso 1 1 d . . .
C13 C 0.3235(4) 0.3713(3) 0.5330(2) 0.0524(7) Uani 1 1 d . . .
H13 H 0.279(3) 0.591(3) 0.522(2) 0.061(8) Uiso 1 1 d . . .
C14 C 0.2785(4) 0.5121(3) 0.4886(2) 0.0509(7) Uani 1 1 d . . .
H14 H 0.371(4) 0.343(3) 0.599(3) 0.068(9) Uiso 1 1 d . . .
C15 C 0.2199(3) 0.5424(3) 0.3951(2) 0.0420(6) Uani 1 1 d . . .
H15 H 0.334(3) 0.169(3) 0.513(2) 0.050(7) Uiso 1 1 d . . .
N16 N 0.2061(2) 0.44128(19) 0.34419(15) 0.0351(4) Uani 1 1 d . . .
C21 C -0.0013(3) 0.2115(2) 0.29006(18) 0.0352(5) Uani 1 1 d . . .
C22 C -0.1157(3) 0.1217(3) 0.3253(2) 0.0431(6) Uani 1 1 d . . .
H22 H -0.081(3) 0.021(3) 0.356(2) 0.053(8) Uiso 1 1 d . . .
C23 C -0.2740(3) 0.1726(3) 0.3168(2) 0.0491(7) Uani 1 1 d . . .
H23 H -0.350(3) 0.111(3) 0.341(2) 0.046(7) Uiso 1 1 d . . .
C24 C -0.3192(3) 0.3139(3) 0.2734(2) 0.0448(6) Uani 1 1 d . . .
H24 H -0.429(3) 0.355(3) 0.267(2) 0.054(8) Uiso 1 1 d . . .
C25 C -0.2036(3) 0.3997(3) 0.24022(19) 0.0375(5) Uani 1 1 d . . .
H25 H -0.233(3) 0.504(3) 0.211(2) 0.044(7) Uiso 1 1 d . . .
N26 N -0.0499(2) 0.3522(2) 0.24752(15) 0.0349(4) Uani 1 1 d . . .
C31 C 0.3607(3) 0.2256(2) 0.13876(18) 0.0321(5) Uani 1 1 d . . .
C32 C 0.4917(3) 0.1398(3) 0.0742(2) 0.0391(5) Uani 1 1 d . . .
H32 H 0.529(3) 0.040(3) 0.109(2) 0.044(7) Uiso 1 1 d . . .
C33 C 0.5680(3) 0.1902(3) -0.0362(2) 0.0461(6) Uani 1 1 d . . .
H33 H 0.656(3) 0.130(3) -0.080(2) 0.053(7) Uiso 1 1 d . . .
C34 C 0.5137(3) 0.3281(3) -0.0824(2) 0.0442(6) Uani 1 1 d . . .
H34 H 0.563(4) 0.367(3) -0.158(3) 0.064(8) Uiso 1 1 d . . .
C35 C 0.3854(3) 0.4110(3) -0.0155(2) 0.0376(5) Uani 1 1 d . . .
H35 H 0.346(3) 0.510(3) -0.045(2) 0.043(7) Uiso 1 1 d . . .
N36 N 0.3102(2) 0.36370(19) 0.09138(15) 0.0327(4) Uani 1 1 d . . .
Li1 Li 0.1260(4) 0.4730(4) 0.2030(3) 0.0334(8) Uani 1 1 d . . .
O1T O 0.0458(2) 0.66936(16) 0.14194(13) 0.0433(4) Uani 1 1 d . . .
C1T C 0.0229(4) 0.7145(3) 0.0310(2) 0.0529(7) Uani 1 1 d . . .
H1T1 H 0.0015 0.6345 0.0053 0.063 Uiso 1 1 calc R . .
H1T2 H 0.1217 0.7457 -0.0226 0.063 Uiso 1 1 calc R . .
C2T C -0.1203(4) 0.8370(3) 0.0375(2) 0.0559(7) Uani 1 1 d . . .
H2T1 H -0.2090 0.8123 0.0172 0.067 Uiso 1 1 calc R . .
H2T2 H -0.0881 0.9240 -0.0140 0.067 Uiso 1 1 calc R . .
C3T C -0.1741(4) 0.8610(3) 0.1578(3) 0.0629(8) Uani 1 1 d . . .
H3T1 H -0.1993 0.9646 0.1620 0.075 Uiso 1 1 calc R . .
H3T2 H -0.2717 0.8191 0.2003 0.075 Uiso 1 1 calc R . .
C4T C -0.0305(3) 0.7858(3) 0.2027(2) 0.0465(6) Uani 1 1 d . . .
H4T1 H 0.0455 0.8513 0.1899 0.056 Uiso 1 1 calc R . .
H4T2 H -0.0665 0.7501 0.2842 0.056 Uiso 1 1 calc R . .
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 C1 1.980(3) . ?
Al1 C21 2.021(2) . ?
Al1 C11 2.022(2) . ?
Al1 C31 2.027(2) . ?
Al1 Li1 3.051(4) . ?
C11 N16 1.371(3) . ?
C11 C12 1.405(3) . ?
C12 C13 1.382(4) . ?
C13 C14 1.372(4) . ?
C14 C15 1.380(3) . ?
C15 N16 1.343(3) . ?
N16 Li1 2.056(4) . ?
C21 N26 1.370(3) . ?
C21 C22 1.400(3) . ?
C22 C23 1.388(4) . ?
C23 C24 1.372(4) . ?
C24 C25 1.381(3) . ?
C25 N26 1.342(3) . ?
N26 Li1 2.040(4) . ?
C31 N36 1.370(3) . ?
C31 C32 1.396(3) . ?
C32 C33 1.386(4) . ?
C33 C34 1.371(4) . ?
C34 C35 1.384(3) . ?
C35 N36 1.342(3) . ?
N36 Li1 2.045(4) . ?
Li1 O1T 1.941(4) . ?
O1T C4T 1.427(3) . ?
O1T C1T 1.437(3) . ?
C1T C2T 1.504(4) . ?
C2T C3T 1.506(4) . ?
C3T C4T 1.503(4) . ?
