1,5-Bis[2,6-bis(2,4,6-triisopropylphenyl)phenyl]-2,3,4,6,7-pentatellura-1,5-distannabicyclo[3.1.1]heptane
Saito, Masaichi; Hashimoto, Hizuru; Tajima, Tomoyuki; Acta Crystallographica Section E 66 (2010) m885–m886; doi:10.1107/S1600536810025729

data_2226859
_publ_section_title
;
 1,5-Bis[2,6-bis(2,4,6-triisopropylphenyl)phenyl]-2,3,4,6,7-pentatellura-1,5-distannabicyclo[3.1.1]heptane
;
_journal_coeditor_code           FJ2324
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m885
_journal_page_last               m886
_journal_paper_doi               10.1107/S1600536810025729
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Sn2 (C72 H98) Te2 (Te3)]'
_chemical_formula_moiety         'C72 H98 Sn2 Te5'
_chemical_formula_sum            'C72 H98 Sn2 Te5'
_chemical_formula_weight         1838.92
_chemical_name_systematic
;
1,5-Bis[2,6-bis(2,4,6-triisopropylphenyl)phenyl]-2,3,4,6,7-pentatellura-
1,5-distannabicyclo[3.1.1]heptane
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 96.430(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.370(4)
_cell_length_b                   11.2673(19)
_cell_length_c                   26.620(4)
_cell_measurement_reflns_used    5522
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      25.77
_cell_measurement_theta_min      2.17
_cell_volume                     7263(2)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w and 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  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0581
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            26082
_diffrn_reflns_theta_full        27.96
_diffrn_reflns_theta_max         27.96
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    2.694
_exptl_absorpt_correction_T_max  0.874
_exptl_absorpt_correction_T_min  0.674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; (Sheldrick, 1996)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             3560
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.827
_refine_diff_density_min         -1.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         8733
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0589
_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^)+(0.0699P)^2^+38.0368P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1429
_refine_ls_wR_factor_ref         0.1534
_reflns_number_gt                6697
_reflns_number_total             8733
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2324.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2226859
_cod_database_fobs_code          2226859