Dialumenes ‒ aryl vs. silyl stabilisation for small molecule activation and catalysis
Weetman, Catherine; Porzelt, Amelie; Bag, Prasenjit; Hanusch, Franziska; Inoue, Shigeyoshi; Chemical Science 11 (2020) 4817–4827; doi:10.1039/D0SC01561J

data_1557839
_publ_section_title
;
 Dialumenes -- aryl vs. silyl stabilisation for small molecule activation
 and catalysis
;
_journal_issue                   18
_journal_name_full               'Chemical Science'
_journal_page_first              4817
_journal_page_last               4827
_journal_paper_doi               10.1039/D0SC01561J
_journal_volume                  11
_journal_year                    2020
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C70 H104 Al2 N6'
_chemical_formula_sum            'C70 H104 Al2 N6'
_chemical_formula_weight         1083.55
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2020-03-09 deposited with the CCDC.	2020-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.177(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.6994(18)
_cell_length_b                   15.8898(18)
_cell_length_c                   20.777(2)
_cell_measurement_reflns_used    9252
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.1702
_cell_measurement_theta_min      2.5208
_cell_volume                     7163.9(12)
_computing_cell_refinement       'SAINT (Bruker, 2017)'
_computing_data_collection       'APEX III Control Software (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'
_computing_structure_refinement
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' CCD '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Apex II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'Triumph monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            101077
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         0.98
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.7088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_crystal_colour            'clear red'
_exptl_crystal_density_diffrn    1.005
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.342
_exptl_crystal_size_mid          0.285
_exptl_crystal_size_min          0.267
_platon_squeeze_details
;
The unit cell contains 1 disordered molecule of Hexane which were
treated as a diffuse contribution to the overall scattering without specific
atom positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         6569
_refine_ls_number_restraints     552
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0747
_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^)+(0.0554P)^2^+32.2092P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1843
_refine_ls_wR_factor_ref         0.1924
_reflns_number_gt                5490
_reflns_number_total             6569
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            d0sc01561j2.cif
_cod_data_source_block           weeca1_9_fine
_cod_depositor_comments
;Adding full bibliography for 1557836--1557841.cif.

 Adding full bibliography for 1557836--1557841.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1557839
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              78654
_shelx_fab_checksum              82266