Bis[μ-1-(2,4,6-trimethylphenyl)ethanolato-<i>O</i>:<i>O</i>]bis(dimethylaluminium)
Clegg, William; Henderson, Kenneth W.; Rakov, Igor M.; Acta Crystallographica Section E 57 (2001) m387–m389; doi:10.1107/S1600536801013095

data_2200400
_publ_section_title
Bis[\m-1-(2,4,6-trimethylphenyl)ethanolato-<i>O</i>:<i>O</i>]bis(dimethylaluminium)
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m387
_journal_page_last               m389
_journal_paper_doi               10.1107/S1600536801013095
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Al (C H3)2 (C12 H18 O)2]'
_chemical_formula_moiety         'C26 H42 Al2 O2'
_chemical_formula_sum            'C26 H42 Al2 O2'
_chemical_formula_weight         440.56
_chemical_name_systematic
;
Bis[\m-1-(2,4,6-trimethylphenyl)ethanolato-O:O]bis(dimethylaluminium)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 103.48(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.224(3)
_cell_length_b                   15.380(6)
_cell_length_c                   12.204(5)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      19.0
_cell_volume                     1318.6(10)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1988)'
_computing_data_reduction        'local programs'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full .980
_diffrn_measured_fraction_theta_max .925
_diffrn_measurement_device_type  Stoe-Siemens
_diffrn_measurement_method       \w/\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  .0000
_diffrn_reflns_av_sigmaI/netI    .0549
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2201
_diffrn_reflns_theta_full        60.00
_diffrn_reflns_theta_max         67.5
_diffrn_reflns_theta_min         4.7
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    1.124
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          .7
_exptl_crystal_size_mid          .7
_exptl_crystal_size_min          .6
_refine_diff_density_max         .539
_refine_diff_density_min         -.843
_refine_ls_extinction_coef       .011(2)
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         2201
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          .0832
_refine_ls_R_factor_gt           .0765
_refine_ls_shift/su_max          .003
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1463P)^2^+0.8656P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .2165
_reflns_number_gt                1912
_reflns_number_total             2201
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6073.cif
_cod_data_source_block           I
_cod_original_cell_volume        1318.6(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2200400
_cod_database_fobs_code          2200400