[4-<i>tert</i>-Butyl-2,6-bis(diphenylmethyl)phenolato-κ<i>O</i>]diethyl(tetrahydrofuran-κ<i>O</i>)aluminium
Minyaev, Mikhail E.; Nifant'ev, Ilya E.; Churakov, Andrei V.; Shlyahtin, Andrei V.; Acta Crystallographica Section E 74 (2018) 221–224; doi:10.1107/S2056989018001172

data_2242354
_publ_section_title
;
 [4-<i>tert</i>-Butyl-2,6-bis(diphenylmethyl)phenolato-\k<i>O</i>]diethyl(tetrahydrofuran-\k<i>O</i>)aluminium
;
_journal_coeditor_code           PJ2049
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              221
_journal_page_last               224
_journal_paper_doi               10.1107/S2056989018001172
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Al (C2 H5)2 (C36 H33 O) (C4 H8 O)]'
_chemical_formula_moiety         'C44 H51 Al O2'
_chemical_formula_sum            'C44 H51 Al O2'
_chemical_formula_weight         638.82
_chemical_name_systematic
'[4-<i>tert</i>-Butyl-2,6-bis(diphenylmethyl)phenolato-\k<i>O</i>]diethyl(tetrahydrofuran-\k<i>O</i>)aluminium'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 93.586(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9357(13)
_cell_length_b                   9.7571(13)
_cell_length_c                   38.999(5)
_cell_measurement_reflns_used    8876
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.412
_cell_measurement_theta_min      2.151
_cell_volume                     3773.3(9)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_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  0.0329
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            38112
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         2.087
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.9826
_exptl_absorpt_correction_T_min  0.9656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1997)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         9098
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0518
_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^)+(0.0624P)^2^+1.8357P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1300
_refine_ls_wR_factor_ref         0.1398
_reflns_number_gt                7153
_reflns_number_total             9098
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pj2049sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        3773.3(8)
_cod_database_code               2242354
_cod_database_fobs_code          2242354
_shelx_estimated_absorpt_t_min   0.966
_shelx_estimated_absorpt_t_max   0.983
_shelx_hkl_checksum              89236
_shelx_res_checksum              20921