A Structurally Diverse Series of Aluminum Chloride Alkoxides [ClxAl(μ-OR)y]n (R =nBu,cHex, Ph, 2,4-tBu2C6H3)
Zdenek Moravec; Radek Sluka; Marek Necas; Vojtech Jancik; Jiri Pinkas; Inorganic Chemistry 48 (2009) 8106–8114; doi:10.1021/ic802251g

data_4302986
_publ_section_title
;
A Structurally Diverse Series of Aluminum Chloride Alkoxides
[ClxAl(\m-OR)y]n (R =nBu,cHex, Ph, 2,4-tBu2C6H3)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8106
_journal_page_last               8114
_journal_paper_doi               10.1021/ic802251g
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C12 H22 Al2 Cl4 O2'
_chemical_formula_sum            'C12 H22 Al2 Cl4 O2'
_chemical_formula_weight         394.06
_chemical_name_systematic
; 
 ? 
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.73(3)
_cell_angle_beta                 111.79(3)
_cell_angle_gamma                99.25(2)
_cell_formula_units_Z            1
_cell_length_a                   6.566(1)
_cell_length_b                   8.509(2)
_cell_length_c                   8.828(2)
_cell_measurement_reflns_used    1505
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      3.43
_cell_volume                     441.8(2)
_computing_cell_refinement       'Xcalibur (Oxford Diffraction Ltd, 2006)'
_computing_data_collection       'Xcalibur (Oxford Diffraction Ltd, 2006)'
_computing_data_reduction        'Xcalibur (Oxford Diffraction Ltd, 2006)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  'SHELXTL (Bruker, 1998)'
_computing_structure_refinement  'SHELXTL (Bruker, 1998)'
_computing_structure_solution    'SHELXTL (Bruker, 1998)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_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  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2617
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.43
_exptl_absorpt_coefficient_mu    0.767
_exptl_absorpt_correction_T_max  0.8026
_exptl_absorpt_correction_T_min  0.7005
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'Xcalibur, Oxford diffraction'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             204
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1505
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0311
_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^)+(0.0451P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0756
_reflns_number_gt                1253
_reflns_number_total             1505
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic802251g_si_001_1.cif
_cod_data_source_block           Compound1
_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_Hall     -P1
_cod_database_code               4302986