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_4114707
_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         Ba16Na204Sn309.48
_chemical_formula_sum            'Ba16 Na204 Sn309.48'
_chemical_formula_weight         43619.58
_chemical_name_common            Ba16Na204Sn309.48
_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                   25.1998(6)
_cell_length_b                   25.1998(6)
_cell_length_c                   25.1998(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.82
_cell_measurement_theta_min      12.88
_cell_volume                     16002.6(7)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1977)
_computing_data_collection       CAD4_(Enraf-Nonius,_1977)
_computing_data_reduction        SDS_Package_(Enraf-Nonius,_1985)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  Enraf_Nonius_CAD4
_diffrn_measurement_method       omega-2theta
_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  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2013
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.29
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    12.929
_exptl_absorpt_correction_T_max  0.3580
_exptl_absorpt_correction_T_min  0.3060
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'average of 3 psi-scans'
_exptl_crystal_colour            grey-metallic
_exptl_crystal_density_diffrn    4.526
_exptl_crystal_description       bar
_exptl_crystal_F_000             18614
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.153
_refine_diff_density_min         -1.297
_refine_diff_density_rms         0.216
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         763
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0469P)^2^+435.8225P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0894
_reflns_number_gt                673
_reflns_number_total             763
_reflns_threshold_expression     >2sigma(i)
_cod_data_source_file            ja012549j_2.cif
_cod_data_source_block           "'CAD4(1)'"
_cod_database_code               4114707