Crystal structure and quantum-chemical calculations of a trimethylaluminium‒THF adduct
Brieger, Lukas; Hermann, Andreas; Unkelbach, Christian; Strohmann, Carsten; Acta Crystallographica Section E 74 (2018) 267–270; doi:10.1107/S2056989018001275

data_2242363
_publ_section_title
;
 Crystal structure and quantum-chemical calculations of a
 trimethylaluminium--THF adduct
;
_journal_coeditor_code           LH5865
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              267
_journal_page_last               270
_journal_paper_doi               10.1107/S2056989018001275
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Al (C H3)3 (C4 H8 O)]'
_chemical_formula_moiety         'C7 H17 Al O'
_chemical_formula_sum            'C7 H17 Al O'
_chemical_formula_weight         144.18
_chemical_name_systematic
;
Trimethyl(tetrahydrofuran-\k<i>O</i>)aluminium(III)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 98.845(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7034(6)
_cell_length_b                   9.1228(7)
_cell_length_c                   13.6833(11)
_cell_measurement_reflns_used    8661
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.3846
_cell_measurement_theta_min      2.2281
_cell_volume                     950.18(13)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
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CrysAlis PRO (Oxford Diffraction, 2010)
;
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CrysAlis PRO (Oxford Diffraction, 2010)
;
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
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SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR2004 (Burla <i>et al.</i>,  2007)
;
_diffrn_ambient_temperature      150
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_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
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_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_min         2.676
_exptl_absorpt_coefficient_mu    0.148
_exptl_absorpt_correction_T_max  0.971
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;
(CrysAlis PRO; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
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_refine_diff_density_min         -0.325
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         2071
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1010P)^2^+0.0468P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_database_fobs_code 2242363