Alkynyl-functionalised and linked bicyclo[1.1.1]pentanes of group 14
Timo Augenstein; Pascual Ona-Burgos; Dominik Nied; Frank Breher; Chem.Commun. 48 (2012) 6803–6805; doi:10.1039/c2cc33045h

data_7107906
_publ_section_title
;
 Alkynyl-functionalised and linked bicyclo[1.1.1]pentanes of group 14
;
_journal_issue                   54
_journal_name_full               Chem.Commun.
_journal_page_first              6803
_journal_page_last               6805
_journal_paper_doi               10.1039/c2cc33045h
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C57 H70 Si3 Sn2, 1.5(C7 H8)'
_chemical_formula_sum            'C67.5 H82 Si3 Sn2'
_chemical_formula_weight         1214.98
_chemical_name_common
;
1-Ethynyl-2,2,4,4,5,5-hexakis(2,4,6-trimethylpheny)-3-methyl-
2,4,5-trisila-1,3-distannabicyclo(1.1.1)pentane
;
_chemical_name_systematic
;
1-Ethynyl-2,2,4,4,5,5-hexakis(2,4,6-trimethylpheny)-
3-methyl-2,4,5-trisila-1,3-distannabicyclo[1.1.1]pentane
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                64.00(3)
_cell_angle_beta                 80.10(3)
_cell_angle_gamma                86.56(3)
_cell_formula_units_Z            2
_cell_length_a                   11.170(2)
_cell_length_b                   18.307(4)
_cell_length_c                   19.714(4)
_cell_measurement_reflns_used    30550
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.04
_cell_volume                     3568.8(16)
_computing_cell_refinement       'CrysAlis Red'
_computing_data_collection       'CrysAlis CCD'
_computing_data_reduction        'CrysAlis Red'
_computing_molecular_graphics    'Ortep 32'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Stoe Stadi with CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_av_sigmaI/netI    0.0597
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30550
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.783
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular shaped crystal'
_exptl_crystal_F_000             1258
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.355
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         12505
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0975P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1381
_refine_ls_wR_factor_ref         0.1466
_reflns_number_gt                9367
_reflns_number_total             12505
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc33045h.txt
_cod_data_source_block           compound_3
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C67.50 H82 Si3 Sn2'
_cod_database_code               7107906