Hexa-μ~2~-isopropoxido-κ^12^<i>O</i>:<i>O</i>-hexaisopropoxidotetraaluminium(III)
Mohammadnezhad, Gholamhossein Sh.; Amini, Mostafa M.; Khavasi, Hamid Reza; Ng, Seik Weng; Acta Crystallographica Section E 63 (2007) m3049–m3049; doi:10.1107/S1600536807057728

data_2216440
_publ_section_title
Hexa-\m~2~-isopropoxido-\k^12^<i>O</i>:<i>O</i>-hexaisopropoxidotetraaluminium(III)
_journal_coeditor_code           FJ2066
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3049
_journal_page_last               m3049
_journal_paper_doi               10.1107/S1600536807057728
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Al4 (C3 H7 O)12]'
_chemical_formula_moiety         'C36 H84 Al4 O12'
_chemical_formula_sum            'C36 H84 Al4 O12'
_chemical_formula_weight         816.95
_chemical_name_systematic
;
Hexa-\m~2~-isopropoxido-\k^12^<i>O</i>:<i>O</i>-
hexaisopropoxidotetraaluminium(III)
;
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.331(2)
_cell_length_b                   12.331(2)
_cell_length_c                   31.641(6)
_cell_measurement_reflns_used    5826
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2
_cell_measurement_theta_min      1.8
_cell_volume                     4811.1(14)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2005)'
_computing_data_collection       'X-RED32 (Stoe & Cie, 2001)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2005)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997\\bbr00)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Stoe IPDS-II imaging-plate'
_diffrn_measurement_method       'Rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'medium-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            15084
_diffrn_reflns_theta_full        29.16
_diffrn_reflns_theta_max         29.16
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.147
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.937
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(X-SHAPE; Stoe & Cie, 2003)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Irregular block'
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.275
_refine_ls_abs_structure_details 'Flack (Flack, 1983), 2626 Friedel pairs'
_refine_ls_abs_structure_Flack   0.00(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         6434
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0478P)^2^+1.3524P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.0981
_reflns_number_gt                5960
_reflns_number_total             6434
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2066.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Analytical' changed
to 'analytical' 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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Analytical'
changed to 'analytical' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2216440
_cod_database_fobs_code          2216440