"Zeoball" [Sn36Ge24Se132]24-: A Molecular Anion with Zeolite-Related Composition and Spherical Shape
Yumei Lin; Werner Massa; Stefanie Dehnen; Journal of the American Chemical Society 134 (2012) 4497–4500; doi:10.1021/ja2115635

data_4117643
_publ_section_title
;
 "Zeoball" [Sn36Ge24Se132]24-: A Molecular Anion with Zeolite-Related
 Composition and Spherical Shape
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4497
_journal_page_last               4500
_journal_paper_doi               10.1021/ja2115635
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         '24(C9 H17 N2), Ge24 Se132 Sn36'
_chemical_formula_sum            'C216 H408 Ge24 N48 Se132 Sn36'
_chemical_formula_weight         20115.63
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2011-08-22 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.074(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   37.1296(8)
_cell_length_b                   36.2880(7)
_cell_length_c                   37.2869(7)
_cell_measurement_reflns_used    69293
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.04
_cell_measurement_theta_min      0.97
_cell_volume                     50205.9(17)
_computing_cell_refinement       'XAREA 1.52 (Stoe 2009)'
_computing_data_collection       'XAREA 1.52 (Stoe 2009)'
_computing_data_reduction        'XAREA 1.52 (Stoe 2009)'
_computing_molecular_graphics    'DIAMOND 3.2d (Brandenburg 2011)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR 2004 (Burla et al. 2004)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.7
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'IPDS/2 (Stoe)'
_diffrn_measurement_method       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  0.1136
_diffrn_reflns_av_sigmaI/netI    0.2097
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            267212
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.57
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.774
_exptl_absorpt_correction_T_max  0.2896
_exptl_absorpt_correction_T_min  0.0833
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'Coppens et al. (1965)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.661
_exptl_crystal_description       block
_exptl_crystal_F_000             36384
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.037
_refine_diff_density_min         -1.553
_refine_diff_density_rms         0.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2695
_refine_ls_number_reflns         88067
_refine_ls_number_restraints     4249
_refine_ls_restrained_S_all      0.895
_refine_ls_R_factor_all          0.1875
_refine_ls_R_factor_gt           0.0780
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1449
_refine_ls_wR_factor_ref         0.1718
_reflns_number_gt                34954
_reflns_number_total             88067
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja2115635_si_002.cif
_cod_data_source_block           ZBT-1
_cod_database_code               4117643