Generation of Stannabenzenes and Their Properties†
Mizuhata, Yoshiyuki; Noda, Naoya; Tokitoh, Norihiro; Organometallics 29 (2010) 4781–; doi:10.1021/om100382n

data_4066287
_publ_section_title
;
 Generation of Stannabenzenes and Their Properties&#x2020;
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              4781
_journal_paper_doi               10.1021/om100382n
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C64 H128 Si12 Sn2'
_chemical_formula_sum            'C64 H128 Si12 Sn2'
_chemical_formula_weight         1472.12
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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                 96.509(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.6933(10)
_cell_length_b                   12.9267(6)
_cell_length_c                   33.0686(19)
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.86
_cell_volume                     8364.0(8)
_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      103(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn'
_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  0.2639
_diffrn_reflns_av_sigmaI/netI    0.2216
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            61360
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.801
_exptl_absorpt_correction_T_max  0.9842
_exptl_absorpt_correction_T_min  0.9242
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3120
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.807
_refine_diff_density_min         -1.020
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         14674
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.3092
_refine_ls_R_factor_gt           0.1464
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0635P)^2^+109.1297P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2591
_refine_ls_wR_factor_ref         0.3499
_reflns_number_gt                5385
_reflns_number_total             14674
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100382n_si_002.cif
_cod_data_source_block           TbtSnBz_dimer
_cod_original_cell_volume        8364.0(7)
_cod_original_sg_symbol_Hall     '    -P 2yab'
_cod_original_sg_symbol_H-M      'P 21/a '
_cod_database_code               4066287