A Vinyl Silylsilylene and its Activation of Strong Homo- and Heteroatomic Bonds
Roy, Matthew M. D.; Ferguson, Michael J.; McDonald, Robert; Zhou, Yuqiao; Rivard, Eric; Chemical Science  (2019) –; doi:10.1039/C9SC01192G

data_1551148
_publ_section_title
;
 A Vinyl Silylsilylene and its Activation of Strong Homo- and Heteroatomic
 Bonds
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC01192G
_journal_year                    2019
_chemical_formula_moiety         'C40 H69 N3 Si5'
_chemical_formula_sum            'C40 H69 N3 Si5'
_chemical_formula_weight         732.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-03-04 deposited with the CCDC.    2019-05-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.7582(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.3610(2)
_cell_length_b                   18.2937(4)
_cell_length_c                   11.6759(2)
_cell_measurement_reflns_used    9889
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      73.77
_cell_measurement_theta_min      2.42
_cell_volume                     2335.45(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick 2015)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0163
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16666
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.285
_diffrn_reflns_theta_min         3.934
_exptl_absorpt_coefficient_mu    1.628
_exptl_absorpt_correction_T_max  0.6649
_exptl_absorpt_correction_T_min  0.5441
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 SADABS 2016/2: 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    1.042
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.264
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.128
_refine_diff_density_max         1.562
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4908
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0786
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1303P)^2^+2.0865P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2237
_refine_ls_wR_factor_ref         0.2282
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4547
_reflns_number_total             4908
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc01192g2.cif
_cod_data_source_block           riv18a9
_cod_original_cell_volume        2335.46(8)
_cod_database_code               1551148
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.673
_shelx_estimated_absorpt_t_max   0.819
_shelx_res_checksum              19400