#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/28/4062800.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_4062800
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049664y
_journal_year                    2004
_chemical_formula_sum            'C13 H22 Al2 O3'
_chemical_formula_weight         280.27
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.88(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.795(4)
_cell_length_b                   14.989(4)
_cell_length_c                   13.306(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3277.8(15)
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_specimen_support 'glass capillary'
_exptl_crystal_density_diffrn    1.136
_cod_original_sg_symbol_Hall     -C_2yc
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4062800
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.18204(5) 0.93508(5) 0.05218(6) 0.0569(2) Uani 1 1 d . . .
Al2 Al 0.34097(4) 0.99621(5) -0.02179(6) 0.0522(2) Uani 1 1 d . . .
O1 O 0.23522(9) 1.02850(10) -0.01469(12) 0.0487(4) Uani 1 1 d . . .
O2 O 0.36009(10) 1.10214(12) -0.08484(14) 0.0615(5) Uani 1 1 d . . .
O3 O 0.34276(11) 1.23871(12) -0.14556(14) 0.0682(5) Uani 1 1 d . . .
C1 C 0.19279(13) 1.10024(15) -0.06115(16) 0.0455(5) Uani 1 1 d . . .
C2 C 0.10987(14) 1.10543(18) -0.06543(19) 0.0572(6) Uani 1 1 d . . .
H2 H 0.0840 1.0596 -0.0374 0.065(8) Uiso 1 1 calc R . .
C3 C 0.06525(17) 1.17651(19) -0.1101(2) 0.0678(7) Uani 1 1 d . . .
H3 H 0.0095 1.1781 -0.1123 0.064(7) Uiso 1 1 calc R . .
C4 C 0.10122(19) 1.24540(19) -0.1515(2) 0.0724(8) Uani 1 1 d . . .
H4 H 0.0705 1.2938 -0.1811 0.076(8) Uiso 1 1 calc R . .
C5 C 0.18271(18) 1.24205(17) -0.1488(2) 0.0639(7) Uani 1 1 d . . .
H5 H 0.2074 1.2887 -0.1769 0.078(8) Uiso 1 1 calc R . .
C6 C 0.22981(14) 1.16980(14) -0.10476(16) 0.0466(5) Uani 1 1 d . . .
C7 C 0.31479(16) 1.16728(16) -0.10989(17) 0.0522(6) Uani 1 1 d . . .
C8 C 0.42591(19) 1.2378(2) -0.1593(3) 0.0889(10) Uani 1 1 d . . .
H8A H 0.4614 1.2209 -0.0960 0.113(7) Uiso 1 1 calc R . .
H8B H 0.4405 1.2961 -0.1792 0.113(7) Uiso 1 1 calc R . .
H8C H 0.4311 1.1956 -0.2119 0.113(7) Uiso 1 1 calc R . .
C9 C 0.3404(2) 0.9049(2) -0.1243(2) 0.0814(9) Uani 1 1 d . . .
H9A H 0.2855 0.8858 -0.1505 0.091(9) Uiso 0.60(3) 1 calc PR . .
H9B H 0.3725 0.8551 -0.0939 0.091(9) Uiso 0.60(3) 1 calc PR . .
H9C H 0.3630 0.9286 -0.1794 0.091(9) Uiso 0.60(3) 1 calc PR . .
H9D H 0.3951 0.8939 -0.1320 0.091(9) Uiso 0.40(3) 1 calc PR . .
H9E H 0.3082 0.9245 -0.1886 0.091(9) Uiso 0.40(3) 1 calc PR . .
H9F H 0.3177 0.8511 -0.1031 0.091(9) Uiso 0.40(3) 1 calc PR . .
C10 C 0.42103(17) 1.0040(2) 0.1051(2) 0.0793(9) Uani 1 1 d . . .
H10A H 0.4622 1.0465 0.0974 0.124(8) Uiso 1 1 calc R . .
H10B H 0.4456 0.9466 0.1215 0.124(8) Uiso 1 1 calc R . .
H10C H 0.3951 1.0229 0.1594 0.124(8) Uiso 1 1 calc R . .
C11 C 0.1381(2) 0.9951(2) 0.1598(2) 0.0891(10) Uani 1 1 d . . .
H11A H 0.0861 1.0206 0.1305 0.157(10) Uiso 1 1 calc R . .
H11B H 0.1747 1.0415 0.1900 0.157(10) Uiso 1 1 calc R . .
H11C H 0.1320 0.9527 0.2117 0.157(10) Uiso 1 1 calc R . .
C12 C 0.2738(2) 0.8576(2) 0.1106(3) 0.0831(9) Uani 1 1 d G . .
H12A H 0.2433 0.8104 0.1336 0.127(8) Uiso 1 1 d G . .
H12B H 0.3104 0.8831 0.1685 0.127(8) Uiso 1 1 d G . .
H12C H 0.3044 0.8342 0.0631 0.127(8) Uiso 1 1 d G . .
C13 C 0.10576(18) 0.8775(2) -0.0596(3) 0.0870(10) Uani 1 1 d . . .
H13A H 0.1265 0.8810 -0.1216 0.154(10) Uiso 1 1 calc R . .
H13B H 0.0541 0.9072 -0.0696 0.154(10) Uiso 1 1 calc R . .
H13C H 0.0992 0.8161 -0.0427 0.154(10) 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 C13 1.953(3) . ?
Al1 C12 1.958(3) . ?
Al1 C11 1.960(3) . ?
Al1 O1 1.9690(17) . ?
Al2 O2 1.8544(18) . ?
Al2 O1 1.8618(17) . ?
Al2 C9 1.930(3) . ?
Al2 C10 1.933(3) . ?
Al2 C12 3.084(4) . ?
O1 C1 1.366(3) . ?
O2 C7 1.241(3) . ?
O3 C7 1.298(3) . ?
O3 C8 1.445(3) . ?
C1 C2 1.384(3) . ?
C1 C6 1.400(3) . ?
C2 C3 1.366(3) . ?
C3 C4 1.368(4) . ?
C4 C5 1.363(4) . ?
C5 C6 1.397(3) . ?
C6 C7 1.443(3) . ?
