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_1551146
_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         'C39 H69 Cl3 N2 Si6'
_chemical_formula_sum            'C39 H69 Cl3 N2 Si6'
_chemical_formula_weight         840.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 95.466(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4358(6)
_cell_length_b                   19.1606(5)
_cell_length_c                   24.4753(8)
_cell_measurement_reflns_used    6261
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      69.79
_cell_measurement_theta_min      3.63
_cell_volume                     4871.7(3)
_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 0.996
_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_unetI/netI     0.0737
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10180
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.261
_diffrn_reflns_theta_min         2.934
_exptl_absorpt_coefficient_mu    3.320
_exptl_absorpt_correction_T_max  0.773809
_exptl_absorpt_correction_T_min  0.528284
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   TWINABS-2012/1
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_description       plate
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.319
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.027
_refine_diff_density_max         0.891
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         10180
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1118
_refine_ls_R_factor_gt           0.0768
_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^)+(0.1072P)^2^+6.7861P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1865
_refine_ls_wR_factor_ref         0.2177
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7477
_reflns_number_total             10180
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc01192g2.cif
_cod_data_source_block           riv1901
_cod_database_code               1551146
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.417
_shelx_estimated_absorpt_t_max   0.916
_shelx_res_checksum              83259