#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/30/4063062.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_4063062
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049861x
_journal_year                    2004
_chemical_formula_sum            'C5 H14 Al Cl2 N'
_chemical_formula_weight         186.05
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.2541(5)
_cell_length_b                   10.3327(6)
_cell_length_c                   15.1307(9)
_cell_measurement_temperature    150(2)
_cell_volume                     977.77(11)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.264
_cod_database_code               4063062
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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 0.41919(9) 0.03619(5) -0.04686(3) 0.02428(13) Uani 1 1 d . . .
Cl1 Cl 0.07669(7) 0.05467(5) -0.04908(3) 0.03534(13) Uani 1 1 d . . .
Cl2 Cl 0.54324(8) 0.18930(4) -0.13000(3) 0.03520(13) Uani 1 1 d . . .
N1 N 0.5001(3) 0.10802(14) 0.06858(9) 0.0274(3) Uani 1 1 d . . .
H1NA H 0.6327 0.1450 0.0610 0.033 Uiso 1 1 calc R . .
H1NB H 0.4068 0.1750 0.0794 0.033 Uiso 1 1 calc R . .
C1 C 0.5573(5) 0.1238(2) 0.22905(13) 0.0461(6) Uani 1 1 d . . .
H1C H 0.4457 0.1903 0.2306 0.069 Uiso 1 1 calc R . .
H1D H 0.6968 0.1649 0.2198 0.069 Uiso 1 1 calc R . .
H1E H 0.5585 0.0767 0.2853 0.069 Uiso 1 1 calc R . .
C2 C 0.6927(3) -0.0675(2) 0.14382(15) 0.0465(5) Uani 1 1 d . . .
H2A H 0.7228 -0.1075 0.2012 0.070 Uiso 1 1 calc R . .
H2B H 0.8212 -0.0233 0.1223 0.070 Uiso 1 1 calc R . .
H2C H 0.6503 -0.1345 0.1015 0.070 Uiso 1 1 calc R . .
C3 C 0.2993(3) -0.03587(19) 0.16793(13) 0.0348(4) Uani 1 1 d . . .
H3A H 0.2717 -0.0958 0.1190 0.052 Uiso 1 1 calc R . .
H3B H 0.1858 0.0295 0.1702 0.052 Uiso 1 1 calc R . .
H3C H 0.3022 -0.0840 0.2237 0.052 Uiso 1 1 calc R . .
C4 C 0.5124(3) 0.02996(17) 0.15390(11) 0.0265(4) Uani 1 1 d . . .
C5 C 0.5247(3) -0.13526(18) -0.07589(13) 0.0340(4) Uani 1 1 d . . .
H5A H 0.6811 -0.1361 -0.0720 0.051 Uiso 1 1 calc R . .
H5B H 0.4809 -0.1579 -0.1361 0.051 Uiso 1 1 calc R . .
H5C H 0.4654 -0.1984 -0.0342 0.051 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 C5 1.9408(19) . ?
Al1 N1 1.9641(15) . ?
Al1 Cl1 2.1508(7) . ?
Al1 Cl2 2.1650(7) . ?
N1 C4 1.524(2) . ?
C1 C4 1.521(3) . ?
C2 C4 1.519(3) . ?
C3 C4 1.511(3) . ?
