Oxidation reactions of a versatile, two-coordinate, acyclic iminosiloxysilylene.
Reiter, Dominik; Frisch, Philipp; Wendel, Daniel; Hörmann, Fabian M; Inoue, Shigeyoshi; Dalton transactions (Cambridge, England : 2003) 49 (2020) 7060–7068; doi:10.1039/d0dt01522a

data_7704246
_publ_section_title
;
 Oxidation reactions of a versatile, two-coordinate, acyclic
 iminosiloxysilylene.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7060
_journal_page_last               7068
_journal_paper_doi               10.1039/d0dt01522a
_journal_volume                  49
_journal_year                    2020
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C49 H84 N4 O3 Si3'
_chemical_formula_sum            'C49 H84 N4 O3 Si3'
_chemical_formula_weight         861.47
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2020-02-12 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.012(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5215(6)
_cell_length_b                   17.5358(8)
_cell_length_c                   22.5862(10)
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.3483
_cell_measurement_theta_min      2.3228
_cell_volume                     5348.0(4)
_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 0.999
_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
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            102378
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_crystal_colour            'clear colorless'
_exptl_crystal_density_diffrn    1.070
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.373
_exptl_crystal_size_mid          0.297
_exptl_crystal_size_min          0.236
_platon_squeeze_details
;
The unit cell contains 1 disordered molecule of toluene which was
treated as a diffuse contribution to the overall scattering without specific
atom positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         1.091
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     654
_refine_ls_number_reflns         9793
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0452
_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^)+(0.0530P)^2^+4.5428P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1208
_reflns_number_gt                8633
_reflns_number_total             9793
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            d0dt01522a2.cif
_cod_data_source_block           Compound_7
_cod_depositor_comments
'Adding full bibliography for 7704240--7704246.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7704246
_shelx_res_checksum              12724