Diarylstannylene Activation of Hydrogen or Ammonia with Arene Elimination
Yang Peng; Bobby D. Ellis; Xinping Wang; Philip P. Power; Journal of the American Chemical Society 130 (2008) 12268–12269; doi:10.1021/ja805358u

data_4108361
_publ_section_title
;
 Diarylstannylene Activation of Hydrogen or Ammonia with Arene Elimination
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12268
_journal_page_last               12269
_journal_paper_doi               10.1021/ja805358u
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C60 H78 N2 Sn2, 4(C7 H8)'
_chemical_formula_sum            'C88 H110 N2 Sn2'
_chemical_formula_weight         1433.20
_chemical_name_systematic
;
 ?
;
_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                110.5722(7)
_cell_angle_beta                 102.3158(7)
_cell_angle_gamma                103.5991(7)
_cell_formula_units_Z            1
_cell_length_a                   12.0051(6)
_cell_length_b                   13.3719(7)
_cell_length_c                   13.6933(7)
_cell_measurement_reflns_used    6829
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.57
_cell_volume                     1891.60(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21146
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.705
_exptl_absorpt_correction_T_max  0.785
_exptl_absorpt_correction_T_min  0.725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2007/2
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.367
_exptl_crystal_size_min          0.343
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         8667
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0220
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0270P)^2^+0.8983P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0552
_refine_ls_wR_factor_ref         0.0578
_reflns_number_gt                7861
_reflns_number_total             8667
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja805358u_si_001.cif
_cod_data_source_block           p-1
_cod_database_code               4108361