#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/04/4060425.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_4060425
loop_
_publ_author_name
'Liu, XiaoMing'
'Gao, Wei'
'Mu, Ying'
'Li, Guanghua'
'Ye, Ling'
'Xia, Hong'
'Ren, Yi'
'Feng, Shouhua'
_publ_section_title
;
 Dialkylaluminum Complexes with Chelating Anilido-Imine
 Ligands: Synthesis, Structures and Luminescent Properties
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049143a
_journal_year                    2005
_chemical_formula_moiety         C28H35AlN2
_chemical_formula_sum            'C28 H35 Al N2'
_chemical_formula_weight         426.56
_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                106.875(4)
_cell_angle_beta                 103.857(4)
_cell_angle_gamma                100.180(5)
_cell_formula_units_Z            2
_cell_length_a                   9.826(3)
_cell_length_b                   10.000(3)
_cell_length_c                   14.755(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1298.9(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.091
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4060425
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 0.25288(11) 0.64019(13) 0.30022(8) 0.0456(4) Uani 1 1 d . . .
N1 N 0.4069(3) 0.6906(3) 0.4192(2) 0.0429(8) Uani 1 1 d . . .
N2 N 0.3627(3) 0.5547(3) 0.21511(19) 0.0380(7) Uani 1 1 d . . .
C1 C 0.5505(4) 0.7072(4) 0.4299(2) 0.0405(9) Uani 1 1 d . . .
C2 C 0.5993(4) 0.6579(4) 0.3457(2) 0.0398(9) Uani 1 1 d . . .
C3 C 0.7498(4) 0.6765(5) 0.3581(3) 0.0543(11) Uani 1 1 d . . .
H3 H 0.7802 0.6425 0.3027 0.080 Uiso 1 1 calc . . .
C4 C 0.8510(4) 0.7434(5) 0.4500(3) 0.0665(13) Uani 1 1 d . . .
H4 H 0.9497 0.7575 0.4572 0.080 Uiso 1 1 calc . . .
C5 C 0.8041(4) 0.7899(5) 0.5325(3) 0.0647(12) Uani 1 1 d . . .
H5 H 0.8727 0.8345 0.5952 0.080 Uiso 1 1 calc . . .
C6 C 0.6604(4) 0.7723(5) 0.5244(3) 0.0536(10) Uani 1 1 d . . .
H6 H 0.6333 0.8033 0.5816 0.080 Uiso 1 1 calc . . .
C7 C 0.5041(4) 0.5788(4) 0.2463(2) 0.0409(9) Uani 1 1 d . . .
H7 H 0.5477 0.5405 0.1989 0.080 Uiso 1 1 calc . . .
C8 C 0.2918(3) 0.4574(4) 0.1114(2) 0.0390(9) Uani 1 1 d . . .
C9 C 0.2653(4) 0.5190(4) 0.0366(3) 0.0423(9) Uani 1 1 d . . .
C10 C 0.1989(4) 0.4218(5) -0.0618(3) 0.0567(11) Uani 1 1 d . . .
H10 H 0.1798 0.4581 -0.1135 0.080 Uiso 1 1 calc . . .
C11 C 0.1617(4) 0.2749(5) -0.0830(3) 0.0603(12) Uani 1 1 d . . .
H11 H 0.1187 0.2128 -0.1487 0.080 Uiso 1 1 calc . . .
C12 C 0.1877(4) 0.2193(4) -0.0080(3) 0.0549(11) Uani 1 1 d . . .
H12 H 0.1616 0.1193 -0.0239 0.080 Uiso 1 1 calc . . .
C13 C 0.2520(4) 0.3081(4) 0.0918(3) 0.0422(9) Uani 1 1 d . . .
C14 C 0.3103(4) 0.6810(4) 0.0574(3) 0.0515(10) Uani 1 1 d . . .
H14 H 0.3250 0.7300 0.1283 0.080 Uiso 1 1 calc . . .
C15 C 0.4538(6) 0.7247(6) 0.0387(5) 0.103(2) Uani 1 1 d . . .
H15A H 0.4794 0.8271 0.0517 0.080 Uiso 1 1 calc . . .
H15B H 0.4449 0.6736 -0.0294 0.080 Uiso 1 1 calc . . .
H15C H 0.5280 0.7010 0.0820 0.080 Uiso 1 1 calc . . .
C16 C 0.1940(6) 0.7332(6) -0.0008(4) 0.0872(16) Uani 1 1 d . . .
H16A H 0.2279 0.8358 0.0148 0.080 Uiso 1 1 calc . . .
H16B H 0.1069 0.7126 0.0170 0.080 Uiso 1 1 calc . . .
H16C H 0.1740 0.6842 -0.0709 0.080 Uiso 1 1 calc . . .
C17 C 0.2793(4) 0.2418(5) 0.1719(3) 0.0554(11) Uani 1 1 d . . .
H17 H 0.3033 0.3198 0.2361 0.080 Uiso 1 1 calc . . .
C18 C 0.4088(5) 0.1773(6) 0.1732(4) 0.0801(15) Uani 1 1 d . . .
H18A H 0.4226 0.1345 0.2240 0.080 Uiso 1 1 calc . . .
H18B H 0.4946 0.2523 0.1867 0.080 Uiso 1 1 calc . . .
H18C H 0.3909 0.1043 0.1096 0.080 Uiso 1 1 calc . . .
C19 C 0.1454(5) 0.1280(5) 0.1622(4) 0.0726(13) Uani 1 1 d . . .
H19A H 0.1674 0.0899 0.2151 0.080 Uiso 1 1 calc . . .
H19B H 0.1181 0.0509 0.0993 0.080 Uiso 1 1 calc . . .
H19C H 0.0666 0.1718 0.1663 0.080 Uiso 1 1 calc . . .
C20 C 0.3615(4) 0.7428(4) 0.5065(3) 0.0414(9) Uani 1 1 d . . .
C21 C 0.3587(5) 0.8845(4) 0.5440(3) 0.0586(12) Uani 1 1 d . . .
H21 H 0.3920 0.9500 0.5153 0.080 Uiso 1 1 calc . . .
C22 C 0.3069(5) 0.9316(5) 0.6239(3) 0.0632(12) Uani 1 1 d . . .
H22 H 0.3071 1.0284 0.6485 0.080 Uiso 1 1 calc . . .
C23 C 0.2552(4) 0.8375(5) 0.6676(3) 0.0534(11) Uani 1 1 d . . .
C24 C 0.2553(5) 0.6949(5) 0.6281(3) 0.0631(12) Uani 1 1 d . . .
H24 H 0.2191 0.6289 0.6554 0.080 Uiso 1 1 calc . . .
C25 C 0.3079(5) 0.6469(4) 0.5487(3) 0.0544(11) Uani 1 1 d . . .
H25 H 0.3070 0.5499 0.5238 0.080 Uiso 1 1 calc . . .
C26 C 0.2018(5) 0.8900(6) 0.7562(4) 0.0805(15) Uani 1 1 d . . .
H26A H 0.2095 0.9918 0.7727 0.080 Uiso 1 1 calc . . .
H26B H 0.2600 0.8733 0.8120 0.080 Uiso 1 1 calc . . .
H26C H 0.1021 0.8382 0.7401 0.080 Uiso 1 1 calc . . .
C27 C 0.2114(5) 0.8154(6) 0.2799(3) 0.0731(14) Uani 1 1 d . . .
H27A H 0.1341 0.7890 0.2188 0.080 Uiso 1 1 calc . . .
H27B H 0.2969 0.8747 0.2764 0.080 Uiso 1 1 calc . . .
H27C H 0.1828 0.8686 0.3344 0.080 Uiso 1 1 calc . . .
C28 C 0.0842(4) 0.4933(5) 0.2904(3) 0.0712(14) Uani 1 1 d . . .
H28A H 0.0103 0.4707 0.2283 0.080 Uiso 1 1 calc . . .
H28B H 0.0470 0.5299 0.3445 0.080 Uiso 1 1 calc . . .
H28C H 0.1127 0.4074 0.2937 0.080 Uiso 1 1 calc . . .
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 1.890(3) . ?
Al1 N2 1.955(3) . ?
Al1 C28 1.956(5) . ?
Al1 C27 1.956(5) . ?
N1 C1 1.357(4) . ?
N1 C20 1.448(4) . ?
N2 C7 1.309(4) . ?
N2 C8 1.469(4) . ?
C1 C2 1.425(5) . ?
C1 C6 1.427(5) . ?
C2 C3 1.417(5) . ?
C2 C7 1.435(5) . ?
C3 C4 1.367(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.363(6) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C13 1.398(5) . ?
C8 C9 1.407(5) . ?
C9 C10 1.408(5) . ?
C9 C14 1.519(5) . ?
C10 C11 1.370(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.369(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.397(5) . ?
C12 H12 0.9300 . ?
C13 C17 1.508(5) . ?
C14 C15 1.514(6) . ?
C14 C16 1.521(6) . ?
C14 H14 0.9800 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.524(6) . ?
C17 C19 1.528(6) . ?
C17 H17 0.9800 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.372(5) . ?
C20 C25 1.382(5) . ?
C21 C22 1.386(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.378(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.375(6) . ?
C23 C26 1.512(6) . ?
C24 C25 1.386(5) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
