#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:31:07 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178516 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/19/4061973.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_4061973
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C14 H23 Al Cl2 O'
_chemical_formula_weight         305.20
_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                 110.9044(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5509(2)
_cell_length_b                   17.8743(6)
_cell_length_c                   11.4519(4)
_cell_measurement_temperature    173(2)
_cell_volume                     1635.11(9)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.240
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4061973
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
Cl1 Cl 0.28787(8) 0.51169(3) 0.71586(7) 0.0537(2) Uani 1 1 d . . .
Cl2 Cl 0.19681(8) 0.36054(3) 0.51669(6) 0.04592(18) Uani 1 1 d . . .
Al1 Al 0.18617(7) 0.40098(3) 0.68995(6) 0.03087(17) Uani 1 1 d . . .
O1 O -0.03880(17) 0.41591(8) 0.65137(14) 0.0378(4) Uani 1 1 d . . .
C1 C 0.2923(3) 0.33656(12) 0.8414(2) 0.0341(5) Uani 1 1 d . . .
C2 C 0.2186(3) 0.36904(12) 0.9284(2) 0.0374(5) Uani 1 1 d . . .
C3 C 0.0825(3) 0.32665(14) 0.9224(2) 0.0416(5) Uani 1 1 d . . .
C4 C 0.0693(3) 0.26426(13) 0.8393(2) 0.0446(6) Uani 1 1 d . . .
C5 C 0.1967(3) 0.26771(12) 0.7954(2) 0.0389(5) Uani 1 1 d . . .
C6 C 0.4823(3) 0.33637(16) 0.8751(3) 0.0544(7) Uani 1 1 d . . .
H6A H 0.5336 0.3021 0.9451 0.082 Uiso 1 1 calc R . .
H6B H 0.5260 0.3870 0.8991 0.082 Uiso 1 1 calc R . .
H6C H 0.5089 0.3199 0.8027 0.082 Uiso 1 1 calc R . .
C7 C 0.2864(4) 0.43596(16) 1.0099(3) 0.0590(7) Uani 1 1 d . . .
H7A H 0.2750 0.4804 0.9574 0.089 Uiso 1 1 calc R . .
H7B H 0.4048 0.4278 1.0598 0.089 Uiso 1 1 calc R . .
H7C H 0.2235 0.4433 1.0657 0.089 Uiso 1 1 calc R . .
C8 C -0.0341(4) 0.3403(2) 0.9917(3) 0.0705(9) Uani 1 1 d . . .
H8A H 0.0022 0.3849 1.0443 0.106 Uiso 1 1 calc R . .
H8B H -0.0329 0.2969 1.0443 0.106 Uiso 1 1 calc R . .
H8C H -0.1479 0.3481 0.9317 0.106 Uiso 1 1 calc R . .
C9 C -0.0678(4) 0.20519(17) 0.8050(3) 0.0702(9) Uani 1 1 d . . .
H9A H -0.1397 0.2111 0.7171 0.105 Uiso 1 1 calc R . .
H9B H -0.1351 0.2111 0.8580 0.105 Uiso 1 1 calc R . .
H9C H -0.0170 0.1553 0.8177 0.105 Uiso 1 1 calc R . .
C10 C 0.2488(4) 0.20870(14) 0.7218(3) 0.0624(8) Uani 1 1 d . . .
H10A H 0.3412 0.1792 0.7787 0.094 Uiso 1 1 calc R . .
H10B H 0.2854 0.2330 0.6592 0.094 Uiso 1 1 calc R . .
H10C H 0.1537 0.1758 0.6799 0.094 Uiso 1 1 calc R . .
C11 C -0.1124(3) 0.47475(15) 0.7070(3) 0.0535(7) Uani 1 1 d . . .
H11A H -0.0836 0.5254 0.6859 0.064 Uiso 1 1 calc R . .
H11B H -0.0742 0.4696 0.7991 0.064 Uiso 1 1 calc R . .
C12 C -0.2983(4) 0.4597(2) 0.6467(4) 0.0861(12) Uani 1 1 d . . .
H12A H -0.3567 0.4718 0.7050 0.103 Uiso 1 1 calc R . .
H12B H -0.3476 0.4899 0.5699 0.103 Uiso 1 1 calc R . .
C13 C -0.3123(4) 0.3776(2) 0.6162(4) 0.0857(12) Uani 1 1 d . . .
H13A H -0.3006 0.3472 0.6911 0.103 Uiso 1 1 calc R . .
H13B H -0.4208 0.3659 0.5498 0.103 Uiso 1 1 calc R . .
C14 C -0.1717(3) 0.36429(16) 0.5728(2) 0.0506(6) Uani 1 1 d . . .
H14A H -0.2036 0.3765 0.4829 0.061 Uiso 1 1 calc R . .
H14B H -0.1340 0.3116 0.5864 0.061 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
Cl1 Al1 2.1392(8) . ?
Cl2 Al1 2.1439(9) . ?
Al1 O1 1.8332(15) . ?
Al1 C1 2.009(2) . ?
O1 C11 1.481(3) . ?
O1 C14 1.491(3) . ?
C1 C5 1.467(3) . ?
C1 C2 1.475(3) . ?
C1 C6 1.530(3) . ?
C2 C3 1.370(3) . ?
C2 C7 1.501(3) . ?
C3 C4 1.445(3) . ?
C3 C8 1.500(3) . ?
C4 C5 1.355(3) . ?
C4 C9 1.521(3) . ?
C5 C10 1.513(3) . ?
C11 C12 1.514(4) . ?
C12 C13 1.503(5) . ?
C13 C14 1.475(4) . ?
