A 32 vertex polyhedron via supramolecular assembly of silanedithiolate silanolate units
Stefan Spirk; Ferdinand Belaj; Natascha Hurkes; Rudolf Pietschnig; Chem.Commun. 48 (2012) 8398–; doi:10.1039/c2cc33883a

data_7108174
_publ_section_title
;
 A 32 vertex polyhedron via supramolecular assembly of silanedithiolate
 silanolate units
;
_journal_name_full               Chem.Commun.
_journal_page_first              8398
_journal_paper_doi               10.1039/c2cc33883a
_journal_volume                  48
_journal_year                    2012
_chemical_compound_source        'synthetical product'
_chemical_formula_moiety         'C96 H100 Cl2 Li14 O4 S8 Si4, 5(C6 H6)'
_chemical_formula_sum            'C126 H130 Cl2 Li14 O4 S8 Si4'
_chemical_formula_weight         2245.20
_chemical_name_systematic
; tetradecalithium-tetrakis[2,6-dimesitylphenyl-disulfido-silanolate]
dichloride-5-benzene
;
_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           'manual edited SHELXL-97 .cif file'
_cell_angle_alpha                102.661(13)
_cell_angle_beta                 90.088(12)
_cell_angle_gamma                110.203(13)
_cell_formula_units_Z            2
_cell_length_a                   14.445(2)
_cell_length_b                   16.804(3)
_cell_length_c                   27.691(3)
_cell_measurement_reflns_used    71
_cell_measurement_temperature    95(2)
_cell_measurement_theta_max      19.76
_cell_measurement_theta_min      14.61
_cell_volume                     6132.7(17)
_computing_cell_refinement       'local software'
_computing_data_collection       'local software'
_computing_data_reduction        'local software'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      95(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  Stoe
_diffrn_measurement_method       '\w scans'
_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  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0620
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            25420
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        3.32
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.279
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'Parkin, S., Moezzi, B. and Hope H. (1995) J. Appl. Cryst. 28, 53-56'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2356
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1416
_refine_ls_number_reflns         24099
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0476
_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^)+(0.0411P)^2^+4.5511P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1209
_reflns_number_gt                19046
_reflns_number_total             24099
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc33883a.txt
_cod_data_source_block           S53
_cod_database_code               7108174