Amplifying Lewis acidity by oxidation: leveraging the redox-activity of bis(3,6-di-<i>tert</i>-butyl-catecholato)silane.
Thorwart, Thaddäus; Schmitt, Manuel; Greb, Lutz; Dalton transactions (Cambridge, England : 2003) 54 (2024) 65–69; doi:10.1039/d4dt03176h

data_7717588
_publ_section_title
;
 Amplifying Lewis acidity by oxidation: leveraging the redox-activity of
 bis(3,6-di-<i>tert</i>-butyl-catecholato)silane.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              65
_journal_page_last               69
_journal_paper_doi               10.1039/d4dt03176h
_journal_volume                  54
_journal_year                    2024
_chemical_formula_moiety         'C28 H40 O4 Si'
_chemical_formula_sum            'C28 H40 O4 Si'
_chemical_formula_weight         468.69
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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_audit_creation_method
;FinalCif V143 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2024-11-13 deposited with the CCDC.	2024-11-28 downloaded from the CCDC.
;
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_cell_angle_gamma                90
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.0005
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_computing_cell_refinement       'SAINT V8.40B'
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'Bruker BIS V6.2.15/2021-03-15 and APEX4 2021.10-0'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2'
_diffrn_ambient_environment      N~2~
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_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_measurement_method       '\w and \f scans'
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_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.997
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_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6020
_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_reflns_theta_max         27.287
_diffrn_reflns_theta_min         2.174
_diffrn_source                   'microfocus sealed X-ray tube'
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_diffrn_source_type              'Incoatec I\ms'
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_exptl_absorpt_coefficient_mu    0.116
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_exptl_absorpt_correction_T_min  0.6683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction: 
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 
(2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         6020
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1014P)^2^+1.4623P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1627
_refine_ls_wR_factor_ref         0.1797
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4787
_reflns_number_total             6020
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03176h2.cif
_cod_data_source_block           mo_tt829_0m_a_tw
_cod_depositor_comments          'Adding full bibliography for 7717588.cif.'
_cod_original_cell_volume        2712.8(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7717588
_shelx_shelxl_version_number     2019/3
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 700'
_shelx_res_checksum              70785
_shelx_hkl_checksum              83954