Generation of 9-Stannaphenanthrene and Its Reactivities
Yoshiyuki Mizuhata; Nobuhiro Takeda; Takahiro Sasamori; Norihiro Tokitoh; Chemistry Letters 34 (2005) 1088–; doi:10.1246/cl.2005.1088

data_8000038
_publ_section_title
;
 Generation of 9-Stannaphenanthrene and Its Reactivities
;
_journal_issue                   8
_journal_name_full               'Chemistry Letters'
_journal_page_first              1088
_journal_paper_doi               10.1246/cl.2005.1088
_journal_volume                  34
_journal_year                    2005
_chemical_formula_moiety         'C80 H136 Si12 Sn2, C6 H6'
_chemical_formula_sum            'C86 H142 Si12 Sn2'
_chemical_formula_weight         1750.46
_chemical_name_common            9-Sn_phen_dimer
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                81.1212(8)
_cell_angle_beta                 82.9007(9)
_cell_angle_gamma                72.8807(16)
_cell_formula_units_Z            2
_cell_length_a                   12.8898(2)
_cell_length_b                   17.9414(3)
_cell_length_c                   22.3902(5)
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      0.92
_cell_volume                     4872.49(16)
_computing_cell_refinement       HKL2000
_computing_data_collection       CrystalClear
_computing_data_reduction        'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF 99'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_sigmaI/netI    0.1002
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            32829
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.92
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_T_max  0.9334
_exptl_absorpt_correction_T_min  0.8447
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1852
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.671
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     937
_refine_ls_number_reflns         16862
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0340P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.1015
_reflns_number_gt                11005
_reflns_number_total             16862
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_database_code               8000038