Application of multifunctional silylenes and siliranes as universal crosslinkers for metal-free curing of silicones
Herz, Fabian A. D.; Nobis, Matthias; Wendel, Daniel; Pahl, Philipp; Altmann, Philipp J.; Tillmann, Jan; Weidner, Richard; Inoue, Shigeyoshi; Rieger, Bernhard; Green Chemistry 22 (2020) 4489–4497; doi:10.1039/D0GC00272K

data_7240759
_publ_section_title
;
 Application of multifunctional silylenes and siliranes as universal
 crosslinkers for metal-free curing of silicones
;
_journal_issue                   14
_journal_name_full               'Green Chemistry'
_journal_page_first              4489
_journal_page_last               4497
_journal_paper_doi               10.1039/D0GC00272K
_journal_volume                  22
_journal_year                    2020
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C40 H84 Si5'
_chemical_formula_sum            'C40 H84 Si5'
_chemical_formula_weight         705.52
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      88
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2019-09-15 deposited with the CCDC.	2020-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.882(2)
_cell_length_b                   16.882(2)
_cell_length_c                   16.323(2)
_cell_measurement_reflns_used    9140
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.6133
_cell_measurement_theta_min      2.4128
_cell_volume                     4652.1(10)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'APEX III Control Software (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_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 1.000
_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  0.0497
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            74129
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.7157
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5, Bruker, 2014'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.007
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.149
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.761
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_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         2054
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0431
_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^)+(0.0468P)^2^+14.2967P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1125
_reflns_number_gt                1813
_reflns_number_total             2054
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            d0gc00272k2.cif
_cod_data_source_block           herfa5_0m-auto
_cod_depositor_comments
;Adding full bibliography for 7240759.cif.

 Adding full bibliography for 7240759.cif.
;
_cod_original_cell_volume        4652.1(12)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               7240759