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_1551149
_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_sum            'C39 H64 N2 P4 Si5'
_chemical_formula_weight         825.25
_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                78.391(3)
_cell_angle_beta                 85.188(2)
_cell_angle_gamma                77.406(3)
_cell_formula_units_Z            2
_cell_length_a                   10.1314(4)
_cell_length_b                   13.5879(6)
_cell_length_c                   18.6001(7)
_cell_measurement_reflns_used    9833
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      73.40
_cell_measurement_theta_min      2.43
_cell_volume                     2445.70(18)
_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 0.966
_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  0.0390
_diffrn_reflns_av_unetI/netI     0.0741
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17281
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.272
_diffrn_reflns_theta_min         2.427
_exptl_absorpt_coefficient_mu    2.802
_exptl_absorpt_correction_T_max  0.7537
_exptl_absorpt_correction_T_min  0.4921
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (version 2016/2)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_description       fragment
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.263
_exptl_crystal_size_mid          0.258
_exptl_crystal_size_min          0.172
_refine_diff_density_max         0.819
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         9501
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0603
_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^)+(0.1025P)^2^+1.8244P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1709
_refine_ls_wR_factor_ref         0.1837
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7735
_reflns_number_total             9501
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc01192g2.cif
_cod_data_source_block           riv1848
_cod_original_cell_volume        2445.70(17)
_cod_database_code               1551149
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.526
_shelx_estimated_absorpt_t_max   0.644
_shelx_res_checksum              28369