Synthesis of Cage-Shaped Aluminum Aryloxides: Efficient Lewis Acid Catalyst for Stereoselective Glycosylation Driven by Flexible Shift of Four- to Five-Coordination.
Tanaka, Daiki; Kadonaga, Yuichiro; Manabe, Yoshiyuki; Fukase, Koichi; Sasaya, Shota; Maruyama, Hikaru; Nishimura, Sota; Yanagihara, Mayu; Konishi, Akihito; Yasuda, Makoto; Journal of the American Chemical Society 141 (2019) 17466–17471; doi:10.1021/jacs.9b08875

data_4133711
_publ_section_title
;
 Synthesis of Cage-Shaped Aluminum Aryloxides: Efficient Lewis Acid
 Catalyst for Stereoselective Glycosylation Driven by Flexible Shift of
 Four- to Five-Coordination.
;
_journal_issue                   44
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17466
_journal_page_last               17471
_journal_paper_doi               10.1021/jacs.9b08875
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C24 H17 B Br3 N O3 Si'
_chemical_formula_sum            'C24 H17 B Br3 N O3 Si'
_chemical_formula_weight         646.01
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.761(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   9.0037(3)
_cell_length_b                   17.1885(5)
_cell_length_c                   15.0515(5)
_cell_measurement_reflns_used    9444
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_cell_measurement_theta_max      30.65
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_cell_volume                     2321.33(13)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
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_computing_molecular_graphics    'CrystalStructure 4.2.5'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.9990
_diffrn_measured_fraction_theta_max 0.801
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0374
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_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21205
_diffrn_reflns_point_group_measured_fraction_full 0.000
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_diffrn_reflns_theta_max         30.940
_diffrn_reflns_theta_min         2.370
_diffrn_standards_number         0
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_exptl_absorpt_correction_T_min  0.447
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            translucentintense
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1264.00
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_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0199P)^2^+1.8756P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0591
_reflns_number_gt                4879
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_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            1aB_py.cif
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_cod_depositor_comments
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The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file
'/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/lists/replacement-tags.lst'.

Automatic conversion script
Id: cif_correct_tags 6909 2019-04-08 15:41:33Z antanas 
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_cod_database_code               4133711