#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:35:27 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178522 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/26/4062632.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_4062632
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0343770
_journal_year                    2004
_chemical_formula_moiety         'C18 H30 Al2 Cl2 N2 O6'
_chemical_formula_sum            'C18 H30 Al2 Cl2 N2 O6'
_chemical_formula_weight         495.30
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.711(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.5657(5)
_cell_length_b                   10.6146(6)
_cell_length_c                   10.6989(6)
_cell_measurement_temperature    160(2)
_cell_volume                     1080.93(10)
_diffrn_ambient_temperature      160(2)
_exptl_crystal_density_diffrn    1.522
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4062632
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.52836(5) 0.36706(4) 0.47223(4) 0.01254(12) Uani 1 1 d . . .
Cl1 Cl 0.58278(4) 0.25234(4) 0.29383(4) 0.01842(12) Uani 1 1 d . . .
O1 O 0.35271(11) 0.29920(11) 0.46089(11) 0.0158(2) Uani 1 1 d . . .
O2 O 0.72567(11) 0.42657(11) 0.48426(10) 0.0150(2) Uani 1 1 d . . .
O3 O 0.50687(11) 0.52170(10) 0.38970(10) 0.0138(2) Uani 1 1 d . . .
C1 C 0.31725(17) 0.19033(16) 0.50437(15) 0.0160(3) Uani 1 1 d . . .
C2 C 0.40429(17) 0.11325(15) 0.57963(15) 0.0169(3) Uani 1 1 d . . .
H2 H 0.3661 0.0358 0.6050 0.020 Uiso 1 1 calc R . .
C3 C 0.54775(17) 0.13922(15) 0.62342(14) 0.0153(3) Uani 1 1 d . . .
C4 C 0.16551(17) 0.15409(18) 0.47086(17) 0.0222(4) Uani 1 1 d . . .
H4A H 0.1053 0.2061 0.5190 0.033 Uiso 1 1 calc R . .
H4B H 0.1525 0.0651 0.4911 0.033 Uiso 1 1 calc R . .
H4C H 0.1403 0.1676 0.3808 0.033 Uiso 1 1 calc R . .
C5 C 0.61837(19) 0.04969(16) 0.71803(16) 0.0213(4) Uani 1 1 d . . .
H5A H 0.7056 0.0186 0.6881 0.032 Uiso 1 1 calc R . .
H5B H 0.5557 -0.0215 0.7296 0.032 Uiso 1 1 calc R . .
H5C H 0.6401 0.0934 0.7983 0.032 Uiso 1 1 calc R . .
N1 N 0.61304(14) 0.23733(13) 0.58467(13) 0.0148(3) Uani 1 1 d . . .
C6 C 0.76186(18) 0.25943(16) 0.62774(17) 0.0196(3) Uani 1 1 d . . .
H6A H 0.8110 0.1782 0.6443 0.024 Uiso 1 1 calc R . .
H6B H 0.7701 0.3093 0.7064 0.024 Uiso 1 1 calc R . .
C7 C 0.82668(17) 0.33087(16) 0.52499(16) 0.0182(3) Uani 1 1 d . . .
H7A H 0.9172 0.3693 0.5580 0.022 Uiso 1 1 calc R . .
H7B H 0.8432 0.2740 0.4546 0.022 Uiso 1 1 calc R . .
C8 C 0.75903(18) 0.50165(17) 0.37823(16) 0.0192(3) Uani 1 1 d . . .
H8A H 0.8082 0.4499 0.3193 0.023 Uiso 1 1 calc R . .
H8B H 0.8204 0.5732 0.4070 0.023 Uiso 1 1 calc R . .
C9 C 0.61741(17) 0.55018(16) 0.31331(15) 0.0175(3) Uani 1 1 d . . .
H9A H 0.6226 0.6424 0.3005 0.021 Uiso 1 1 calc R . .
H9B H 0.5979 0.5096 0.2301 0.021 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 Cl1 2.3652(6) . ?
Al1 O1 1.8210(12) . ?
Al1 O2 1.9823(12) . ?
Al1 O3 1.8655(12) . ?
Al1 O3 1.9466(12) 3_666 ?
Al1 N1 1.9508(14) . ?
O1 C1 1.303(2) . ?
O2 C7 1.4393(19) . ?
O2 C8 1.4476(19) . ?
O3 Al1 1.9466(12) 3_666 ?
O3 C9 1.4315(18) . ?
C1 C2 1.370(2) . ?
C1 C4 1.510(2) . ?
C2 C3 1.432(2) . ?
C3 C5 1.499(2) . ?
C3 N1 1.303(2) . ?
N1 C6 1.471(2) . ?
C6 C7 1.518(2) . ?
C8 C9 1.548(2) . ?
