New Isolable Dialkylsilylene and Its Isolable Dimer That Equilibrate in Solution
Takashi Abe; Ryoji Tanaka; Shintaro Ishida; Mitsuo Kira; Takeaki Iwamoto; Journal of the American Chemical Society 134 (2012) 20029–20032; doi:10.1021/ja310391m

data_4119014
_publ_section_title
;
 New Isolable Dialkylsilylene and Its Isolable Dimer That Equilibrate in
 Solution
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              20029
_journal_page_last               20032
_journal_paper_doi               10.1021/ja310391m
_journal_volume                  134
_journal_year                    2012
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C24 H36 Si5 '
_chemical_formula_sum            'C24 H36 Si5'
_chemical_formula_weight         464.98
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.000(1)
_cell_angle_beta                 102.847(1)
_cell_angle_gamma                90.000(1)
_cell_formula_units_Z            2
_cell_length_a                   12.045(1)
_cell_length_b                   6.7445(4)
_cell_length_c                   16.898(1)
_cell_measurement_reflns_used    4200
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      3.3
_cell_volume                     1338.39(16)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 2.0'
_computing_publication_material  'teXsan Ver. 2.0'
_computing_structure_refinement  'teXsan Ver. 2.0'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      173.1
_diffrn_detector_area_resol_mean 28.57
_diffrn_measured_fraction_theta_full 0.9962
_diffrn_measured_fraction_theta_max 0.9962
_diffrn_measurement_device_type  'Rigaku/MSC Saturn CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19805
_diffrn_reflns_theta_full        27.86
_diffrn_reflns_theta_max         27.86
_exptl_absorpt_coefficient_mu    0.276
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_description       Prism
_exptl_crystal_F_000             670.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.21
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  2899 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.12(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.839
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     407
_refine_ls_number_reflns         6335
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.0115
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.03000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0684
_reflns_number_gt                5482
_reflns_number_total             6335
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja310391m_si_002_2.cif
_cod_data_source_block           silylene
_cod_original_cell_volume        1338.4(2)
_cod_original_sg_symbol_H-M      'P 21 '
_cod_original_formula_sum        'C24 H36 Si5 '
_cod_database_code               4119014