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_1551150
_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         'C41 H71 F3 N2 O3 S Si5'
_chemical_formula_sum            'C41 H71 F3 N2 O3 S Si5'
_chemical_formula_weight         869.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_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                 109.6576(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.6562(5)
_cell_length_b                   13.3097(3)
_cell_length_c                   19.8440(5)
_cell_measurement_reflns_used    9640
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      73.86
_cell_measurement_theta_min      4.02
_cell_volume                     5137.7(2)
_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(version 2014/5)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_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  0.0371
_diffrn_reflns_av_unetI/netI     0.0124
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            240012
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.194
_diffrn_reflns_theta_min         2.271
_exptl_absorpt_coefficient_mu    2.048
_exptl_absorpt_correction_T_max  0.7327
_exptl_absorpt_correction_T_min  0.5467
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (vesion 2016/2)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_description       fragments
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.449
_exptl_crystal_size_mid          0.313
_exptl_crystal_size_min          0.252
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     546
_refine_ls_number_reflns         10457
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0489P)^2^+1.8701P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.0932
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9712
_reflns_number_total             10457
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc01192g2.cif
_cod_data_source_block           riv18a3
_cod_database_code               1551150
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.460
_shelx_estimated_absorpt_t_max   0.626
_shelx_res_checksum              56205