Crystal structure of hexakis(μ~2~-acetato)tris(acetonitrile- κN)-μ~3~-oxo-trialuminum(III) tetrachloroaluminate, [Al~3~(C~2~H~3~O~2~)~6~(C~2~H~3~N)~3~O][AlCl~4~]
Lemoine, P.; Bekaert, A.; Brion, J. D.; Viossat, B.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 309–310; doi:

data_8101991
_publ_section_title
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Crystal structure of hexakis(\m~2~-acetato)tris(acetonitrile-
\kN)-\m~3~-oxo-trialuminum(III) tetrachloroaluminate, 
[Al~3~(C~2~H~3~O~2~)~6~(C~2~H~3~N)~3~O][AlCl~4~]
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_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              309
_journal_page_last               310
_journal_volume                  221
_journal_year                    2006
_chemical_formula_structural     '[Al3(C2H3O2)6(C2H3N)3O][AlCl4]'
_chemical_formula_sum            'C18 H27 Al4 Cl4 N3 O13'
_chemical_formula_weight         743.15
_chemical_name_systematic
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 hexakis(\m~2~-acetato)-tris(acetonitrile-\kN)-\m~3~-oxo-trialuminum(III)
 tetrachloroaluminate
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_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   11.867(5)
_cell_length_b                   15.421(5)
_cell_length_c                   19.181(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      7.19
_cell_measurement_theta_min      2.11
_cell_volume                     3510(2)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    CAMERON
_computing_publication_material  'WinGX - Version 1.63.02'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       omega/2theta
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1065
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3090
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  1
_diffrn_standards_number         3
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.585
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
'DIFABS - Walker, N. & Stuart, D. (1983) Acta Cryst. A39, 158-166.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepipedic
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(2)
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3090
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.1157
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1055P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1404
_reflns_number_gt                1832
_reflns_number_total             3090
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1802.cff
_cod_data_source_block           ab85
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'orthorombic' was replaced with
'orthorhombic' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
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_cod_original_sg_symbol_H-M      C2221
_cod_database_code               8101991