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_1551145
_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         'C30 H41 Br3 N2 Si'
_chemical_formula_sum            'C30 H41 Br3 N2 Si'
_chemical_formula_weight         697.47
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                87.0024(11)
_cell_angle_beta                 88.5252(12)
_cell_angle_gamma                67.0902(10)
_cell_formula_units_Z            2
_cell_length_a                   9.33020(15)
_cell_length_b                   9.63981(15)
_cell_length_c                   19.2808(3)
_cell_measurement_reflns_used    8292
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      73.58
_cell_measurement_theta_min      2.29
_cell_volume                     1595.14(5)
_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 (Sheldrick, 2015)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.953
_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  0.0657
_diffrn_reflns_av_unetI/netI     0.0853
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10816
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.977
_diffrn_reflns_theta_min         2.295
_exptl_absorpt_coefficient_mu    5.196
_exptl_absorpt_correction_T_max  0.8557
_exptl_absorpt_correction_T_min  0.4583
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS 2016/2 (Krause et al., 2015)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_description       fragment
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.042
_refine_diff_density_min         -1.417
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         6159
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0568
_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^)+(0.0864P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1479
_refine_ls_wR_factor_ref         0.1584
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4408
_reflns_number_total             6159
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc01192g2.cif
_cod_data_source_block           riv1780
_cod_original_cell_volume        1595.14(4)
_cod_database_code               1551145
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.375
_shelx_estimated_absorpt_t_max   0.712
_shelx_res_checksum              50729