#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:06:01 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178490 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/01/4060160.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_4060160
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0493199
_journal_year                    2005
_chemical_formula_sum            'C18 H38 Al2 O4'
_chemical_formula_weight         372.44
_chemical_name_common            '(2) [Al(Et)2(OTHF)]2'
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 96.019(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.3187(16)
_cell_length_b                   7.9024(8)
_cell_length_c                   18.3558(19)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     2209.8(4)
_diffrn_ambient_temperature      203(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17031
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.65
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.148
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         4513
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0763
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0957P)²+3.5221P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1912
_refine_ls_wR_factor_ref         0.2064
_reflns_number_gt                3509
_reflns_number_total             4513
_reflns_threshold_expression     >2sigma(I)
_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               4060160
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 -0.00448(6) -0.07431(11) 0.07346(5) 0.0309(3) Uani 1 1 d . . .
Al2 Al 1.00117(6) 0.52525(12) 0.41969(5) 0.0345(3) Uani 1 1 d . . .
O1 O 0.04356(13) 0.1057(3) 0.02798(11) 0.0338(5) Uani 1 1 d . . .
O2 O 0.07192(19) 0.0652(3) 0.16479(14) 0.0559(7) Uani 1 1 d . . .
O3 O 0.94318(14) 0.5944(3) 0.49773(12) 0.0372(5) Uani 1 1 d . . .
O4 O 0.90666(17) 0.7053(4) 0.37095(13) 0.0539(7) Uani 1 1 d . . .
C1 C 0.0991(3) 0.2270(5) 0.06507(19) 0.0511(9) Uani 1 1 d . . .
H1A H 0.0873 0.3381 0.0425 0.061 Uiso 1 1 calc R . .
H1B H 0.1603 0.1977 0.0602 0.061 Uiso 1 1 calc R . .
C2 C 0.0863(4) 0.2362(6) 0.1417(2) 0.0803(16) Uani 1 1 d . . .
H2 H 0.0319 0.3013 0.1461 0.096 Uiso 1 1 calc R . .
C3 C 0.1574(3) 0.3082(5) 0.1953(2) 0.0544(10) Uani 1 1 d . . .
H3A H 0.2095 0.3354 0.1709 0.065 Uiso 1 1 calc R . .
H3B H 0.1371 0.4114 0.2179 0.065 Uiso 1 1 calc R . .
C4 C 0.1770(4) 0.1769(7) 0.2501(3) 0.099(2) Uani 1 1 d . . .
H4A H 0.1696 0.2211 0.2989 0.118 Uiso 1 1 calc R . .
H4B H 0.2378 0.1389 0.2498 0.118 Uiso 1 1 calc R . .
C5 C 0.1170(3) 0.0364(6) 0.2326(2) 0.0715(14) Uani 1 1 d . . .
H5A H 0.1500 -0.0698 0.2319 0.086 Uiso 1 1 calc R . .
H5B H 0.0758 0.0271 0.2697 0.086 Uiso 1 1 calc R . .
C6 C -0.1152(2) -0.0394(5) 0.1175(2) 0.0473(8) Uani 1 1 d . . .
H6A H -0.1010 -0.0126 0.1695 0.057 Uiso 1 1 calc R . .
H6B H -0.1452 0.0592 0.0942 0.057 Uiso 1 1 calc R . .
C7 C -0.1784(3) -0.1873(7) 0.1113(3) 0.0793(16) Uani 1 1 d . . .
H7A H -0.1958 -0.2115 0.0601 0.119 Uiso 1 1 calc R . .
H7B H -0.2299 -0.1592 0.1355 0.119 Uiso 1 1 calc R . .
H7C H -0.1499 -0.2860 0.1345 0.119 Uiso 1 1 calc R . .
C8 C 0.0646(2) -0.2825(4) 0.0954(2) 0.0421(8) Uani 1 1 d . . .
H8A H 0.0749 -0.2959 0.1487 0.051 Uiso 1 1 calc R . .
H8B H 0.0299 -0.3797 0.0760 0.051 Uiso 1 1 calc R . .
C9 C 0.1524(3) -0.2853(5) 0.0641(3) 0.0618(11) Uani 1 1 d . . .
H9A H 0.1429 -0.2785 0.0111 0.093 Uiso 1 1 calc R . .
H9B H 0.1830 -0.3897 0.0783 0.093 Uiso 1 1 calc R . .
H9C H 0.1875 -0.1897 0.0830 0.093 Uiso 1 1 calc R . .
C10 C 0.8762(3) 0.7172(5) 0.4916(2) 0.0555(10) Uani 1 1 d . . .
H10A H 0.8297 0.6830 0.5214 0.067 Uiso 1 1 calc R . .
H10B H 0.9001 0.8254 0.5106 0.067 Uiso 1 1 calc R . .
C11 C 0.8403(4) 0.7382(10) 0.4186(3) 0.115(3) Uani 1 1 d . . .
H11 H 0.7990 0.6422 0.4098 0.138 Uiso 1 1 calc R . .
C12 C 0.7890(3) 0.8875(6) 0.3893(2) 0.0592(11) Uani 1 1 d . . .
H12A H 0.8046 0.9886 0.4187 0.071 Uiso 1 1 calc R . .
H12B H 0.7258 0.8671 0.3885 0.071 Uiso 1 1 calc R . .
C13 C 0.8148(3) 0.9065(7) 0.3132(3) 0.0743(14) Uani 1 1 d . . .
H13A H 0.7722 0.8499 0.2778 0.089 Uiso 1 1 calc R . .
H13B H 0.8176 1.0263 0.3000 0.089 Uiso 1 1 calc R . .
C14 C 0.9017(3) 0.8273(7) 0.3138(3) 0.0794(15) Uani 1 1 d . . .
H14A H 0.9078 0.7728 0.2667 0.095 Uiso 1 1 calc R . .
H14B H 0.9482 0.9120 0.3233 0.095 Uiso 1 1 calc R . .
C15 C 0.9542(3) 0.3351(5) 0.3580(2) 0.0511(9) Uani 1 1 d . . .
H15A H 0.9994 0.2469 0.3600 0.061 Uiso 1 1 calc R . .
H15B H 0.9040 0.2880 0.3802 0.061 Uiso 1 1 calc R . .
C16 C 0.9248(3) 0.3710(7) 0.2781(2) 0.0712(13) Uani 1 1 d . . .
H16A H 0.8728 0.4419 0.2744 0.107 Uiso 1 1 calc R . .
H16B H 0.9114 0.2653 0.2525 0.107 Uiso 1 1 calc R . .
H16C H 0.9714 0.4289 0.2561 0.107 Uiso 1 1 calc R . .
C17 C 1.1013(2) 0.6539(5) 0.3878(2) 0.0474(9) Uani 1 1 d . . .
H17A H 1.1527 0.5795 0.3910 0.057 Uiso 1 1 calc R . .
H17B H 1.0873 0.6849 0.3362 0.057 Uiso 1 1 calc R . .
C18 C 1.1256(3) 0.8147(6) 0.4315(3) 0.0661(12) Uani 1 1 d . . .
H18A H 1.0771 0.8940 0.4253 0.099 Uiso 1 1 calc R . .
H18B H 1.1772 0.8655 0.4141 0.099 Uiso 1 1 calc R . .
H18C H 1.1381 0.7865 0.4830 0.099 Uiso 1 1 calc R . .
