Stannaacetylene (RSn\τbCR') Showing Carbene-like Reaction Mode
Wataru Setaka; Katsuyuki Hirai; Hideo Tomioka; Kenkichi Sakamoto; Mitsuo Kira; Journal of the American Chemical Society 126 (2004) 2696–2697; doi:10.1021/ja0389974

data_4112291
_publ_section_title
;
 Stannaacetylene (RSn\\tbCR') Showing Carbene-like Reaction Mode
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2696
_journal_page_last               2697
_journal_paper_doi               10.1021/ja0389974
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C46 H70 Si Sn'
_chemical_formula_weight         769.80
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.357(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.407(4)
_cell_length_b                   21.904(5)
_cell_length_c                   24.092(5)
_cell_measurement_temperature    120(2)
_cell_volume                     8308(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0894
_diffrn_reflns_av_sigmaI/netI    0.0829
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            30808
_diffrn_reflns_theta_full        21.50
_diffrn_reflns_theta_max         21.50
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    0.673
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_F_000             3280
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.991
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         9535
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0972
_refine_ls_R_factor_gt           0.0596
_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^)+(0.0906P)^2^+5.5859P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1454
_refine_ls_wR_factor_ref         0.1676
_reflns_number_gt                6387
_reflns_number_total             9535
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0389974si20031010_092215.cif
_cod_data_source_block           snc1
_cod_database_code               4112291