Bis(μ-<i>N</i>-methylethylamido)bis[<i>tert</i>-butylchloroaluminium]
Hecht, Elmar; Acta Crystallographica Section E 60 (2004) m1387–m1388; doi:10.1107/S1600536804021622

data_2204267
_publ_section_title
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 Bis(\m-<i>N</i>-methylethylamido)bis[<i>tert</i>-butylchloroaluminium]
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1387
_journal_page_last               m1388
_journal_paper_doi               10.1107/S1600536804021622
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Al2 (C4 H9)2 Cl2 (C3 H8 N)2]'
_chemical_formula_moiety         'C14 H34 Al2 Cl2 N2'
_chemical_formula_sum            'C14 H34 Al2 Cl2 N2'
_chemical_formula_weight         355.29
_chemical_name_systematic
;
Bis(\m-N-methylethylamido)bis[tert-butylchloroaluminium]
;
_space_group_IT_number           114
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_space_group_name_H-M   'P -4 21 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.01100(10)
_cell_length_b                   12.01100(10)
_cell_length_c                   14.4768(3)
_cell_measurement_reflns_used    8923
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     2088.48(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'bRUKER smart CCD'
_diffrn_measurement_method       \w
_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  0.0937
_diffrn_reflns_av_sigmaI/netI    0.0585
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8923
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.22
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.390
_exptl_absorpt_correction_T_max  0.9261
_exptl_absorpt_correction_T_min  0.8597
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.369
_refine_ls_abs_structure_details
'Flack (1983), 832 Friedel reflections [CHECK]'
_refine_ls_abs_structure_Flack   0.5(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         2162
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.170
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0597
_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^)+(0.0324P)^2^+1.7272P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1236
_reflns_number_gt                1693
_reflns_number_total             2162
_reflns_threshold_expression     i>2\S(I)
_cod_data_source_file            bt6510.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     P-42n
_cod_database_code               2204267
_cod_database_fobs_code          2204267