Naked Clusters of 56 Tin Atoms in the Solid State
Svilen Bobev; Slavi C. Sevov; Journal of the American Chemical Society 124 (2002) 3359–3365; doi:10.1021/ja012549j

data_4114708
_publ_section_title
;
 Naked Clusters of 56 Tin Atoms in the Solid State
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3359
_journal_page_last               3365
_journal_paper_doi               10.1021/ja012549j
_journal_volume                  124
_journal_year                    2002
_chemical_formula_moiety         Ba16Na204Sn322.38
_chemical_formula_sum            'Ba16 Na204 Sn322.38'
_chemical_formula_weight         45150.68
_chemical_name_common            Ba16Na204Sn322.38
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           216
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'F -4 2 3'
_symmetry_space_group_name_H-M   'F -4 3 m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   25.0534(9)
_cell_length_b                   25.0534(9)
_cell_length_c                   25.0534(9)
_cell_measurement_reflns_used    9607
_cell_measurement_temperature    100(10)
_cell_measurement_theta_max      28.10
_cell_measurement_theta_min      2.29
_cell_volume                     15725.3(10)
_computing_cell_refinement       'Bruker SMART APEX CCD'
_computing_data_collection       'Bruker SMART APEX CCD'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL (Siemens, 1994)'
_computing_publication_material  'SHELXTL (Siemens, 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       omega
_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  0.0621
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            35957
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    13.658
_exptl_absorpt_correction_T_max  0.3421
_exptl_absorpt_correction_T_min  0.2910
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS emprirical ellipsoidal model'
_exptl_crystal_colour            grey-metallic
_exptl_crystal_density_diffrn    4.768
_exptl_crystal_description       bar
_exptl_crystal_F_000             19259
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         4.583
_refine_diff_density_min         -2.390
_refine_diff_density_rms         0.416
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         1957
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0412
_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^)+(0.0969P)^2^+259.6175P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1422
_reflns_number_gt                1872
_reflns_number_total             1957
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja012549j_3.cif
_cod_data_source_block           "'CCD(lowT)'"
_cod_database_code               4114708