Imino(silyl)disilenes: application in versatile bond activation, reversible oxidation and thermal isomerization.
Holzner, Richard; Porzelt, Amelie; Karaca, Uhut S.; Kiefer, Fiona; Frisch, Philipp; Wendel, Daniel; Holthausen, Max C.; Inoue, Shigeyoshi; Dalton transactions (Cambridge, England : 2003) 50 (2021) 8785–8793; doi:10.1039/d1dt01629f

data_7707464
_publ_section_title
;
 Imino(silyl)disilenes: application in versatile bond activation,
 reversible oxidation and thermal isomerization.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8785
_journal_page_last               8793
_journal_paper_doi               10.1039/d1dt01629f
_journal_volume                  50
_journal_year                    2021
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C40 H82 N6 Si4'
_chemical_formula_sum            'C40 H82 N6 Si4'
_chemical_formula_weight         759.47
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2021-01-27 deposited with the CCDC.	2021-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                87.804(6)
_cell_angle_beta                 84.887(5)
_cell_angle_gamma                64.736(4)
_cell_formula_units_Z            2
_cell_length_a                   10.4607(14)
_cell_length_b                   12.233(2)
_cell_length_c                   20.302(3)
_cell_measurement_reflns_used    9641
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.3254
_cell_measurement_theta_min      2.7287
_cell_volume                     2340.1(6)
_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                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'Helios optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            91859
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.160
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_crystal_colour            'clear purple'
_exptl_crystal_density_diffrn    1.078
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             840
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.296
_exptl_crystal_size_mid          0.279
_exptl_crystal_size_min          0.157
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     887
_refine_ls_number_reflns         8579
_refine_ls_number_restraints     1033
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0583
_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^)+(0.0573P)^2^+2.3265P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1381
_refine_ls_wR_factor_ref         0.1499
_reflns_number_gt                7492
_reflns_number_total             8579
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            d1dt01629f2.cif
_cod_data_source_block           compound_9
_cod_depositor_comments
'Adding full bibliography for 7707458--7707464.cif.'
_cod_database_code               7707464
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