#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:06:01 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178490 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/01/4060161.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_4060161
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0493199
_journal_year                    2005
_chemical_formula_moiety         'C26 H54 Al2 O4'
_chemical_formula_sum            'C26 H54 Al2 O4'
_chemical_formula_weight         484.65
_chemical_name_common            '(3) [Al(Bui)2(OTHF)]2'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                91.508(4)
_cell_angle_beta                 109.772(4)
_cell_angle_gamma                115.180(4)
_cell_formula_units_Z            1
_cell_length_a                   9.298(2)
_cell_length_b                   9.535(2)
_cell_length_c                   10.182(3)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     753.3(3)
_diffrn_ambient_temperature      293(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  0.0137
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6027
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.122
_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    1.068
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             268
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         3049
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0698
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0932P)²+0.8142P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1808
_refine_ls_wR_factor_ref         0.1882
_reflns_number_gt                2686
_reflns_number_total             3049
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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-1
_cod_database_code               4060161
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.64680(9) 0.97968(8) -0.00891(7) 0.0270(2) Uani 1 1 d . . .
O1 O 0.7325(3) 0.8414(2) 0.1385(2) 0.0440(5) Uani 1 1 d . . .
O2 O 0.5017(2) 1.07645(19) -0.08632(17) 0.0288(4) Uani 1 1 d . . .
C1 C 0.8079(5) 0.7412(5) 0.1370(4) 0.0667(11) Uani 1 1 d . . .
H1A H 0.9242 0.8017 0.1412 0.080 Uiso 1 1 calc R . .
H1B H 0.7413 0.6611 0.0501 0.080 Uiso 1 1 calc R . .
C2 C 0.8106(5) 0.6662(5) 0.2620(4) 0.0643(10) Uani 1 1 d . . .
H2A H 0.9170 0.7286 0.3437 0.077 Uiso 1 1 calc R . .
H2B H 0.7974 0.5604 0.2419 0.077 Uiso 1 1 calc R . .
C3 C 0.6566(5) 0.6617(4) 0.2878(4) 0.0536(8) Uani 1 1 d . . .
H3A H 0.5515 0.5673 0.2311 0.064 Uiso 1 1 calc R . .
H3B H 0.6742 0.6655 0.3875 0.064 Uiso 1 1 calc R . .
C4 C 0.6509(5) 0.8092(5) 0.2410(4) 0.0588(9) Uani 1 1 d . . .
H4 H 0.7184 0.8974 0.3232 0.071 Uiso 1 1 calc R . .
C5 C 0.5800(4) 0.8187(3) -0.1746(3) 0.0357(6) Uani 1 1 d . . .
H5A H 0.6724 0.7900 -0.1554 0.043 Uiso 1 1 calc R . .
H5B H 0.4794 0.7252 -0.1776 0.043 Uiso 1 1 calc R . .
C6 C 0.5391(4) 0.8565(3) -0.3245(3) 0.0396(6) Uani 1 1 d . . .
H6 H 0.4612 0.9038 -0.3379 0.048 Uiso 1 1 calc R . .
C7 C 0.4480(5) 0.7083(4) -0.4408(3) 0.0621(10) Uani 1 1 d . . .
H7A H 0.4201 0.7365 -0.5326 0.093 Uiso 1 1 calc R . .
H7B H 0.3441 0.6346 -0.4317 0.093 Uiso 1 1 calc R . .
H7C H 0.5225 0.6606 -0.4312 0.093 Uiso 1 1 calc R . .
C8 C 0.7005(5) 0.9762(4) -0.3413(3) 0.0538(8) Uani 1 1 d . . .
H8A H 0.7785 0.9322 -0.3303 0.081 Uiso 1 1 calc R . .
H8B H 0.7551 1.0706 -0.2701 0.081 Uiso 1 1 calc R . .
H8C H 0.6699 1.0013 -0.4343 0.081 Uiso 1 1 calc R . .
C9 C 0.8771(3) 1.1671(3) 0.0645(3) 0.0366(6) Uani 1 1 d . . .
H9A H 0.9611 1.1288 0.1031 0.044 Uiso 1 1 calc R . .
H9B H 0.8951 1.2101 -0.0171 0.044 Uiso 1 1 calc R . .
C10 C 0.9232(4) 1.3053(4) 0.1764(3) 0.0465(7) Uani 1 1 d . . .
H10 H 0.8327 1.3383 0.1424 0.056 Uiso 1 1 calc R . .
C11 C 0.9288(5) 1.2590(5) 0.3182(4) 0.0682(11) Uani 1 1 d . . .
H11A H 0.8180 1.1758 0.3066 0.102 Uiso 1 1 calc R . .
H11B H 0.9580 1.3489 0.3853 0.102 Uiso 1 1 calc R . .
H11C H 1.0140 1.2227 0.3528 0.102 Uiso 1 1 calc R . .
C12 C 1.0950(5) 1.4487(4) 0.1976(5) 0.0742(12) Uani 1 1 d . . .
H12A H 1.1132 1.5359 0.2615 0.111 Uiso 1 1 calc R . .
H12B H 1.0918 1.4778 0.1074 0.111 Uiso 1 1 calc R . .
H12C H 1.1874 1.4221 0.2369 0.111 Uiso 1 1 calc R . .
C13 C 0.5202(4) 1.1981(3) -0.1654(3) 0.0400(6) Uani 1 1 d . . .
H13A H 0.5675 1.1853 -0.2337 0.048 Uiso 1 1 calc R . .
H13B H 0.5988 1.3002 -0.1019 0.048 Uiso 1 1 calc R . .
