Nanocluster with One Missing Core Atom: A Three-Dimensional Hybrid Superlattice Built from Dual-Sized Supertetrahedral Clusters
Cheng Wang; Xianhui Bu; Nanfeng Zheng; Pingyun Feng; Journal of the American Chemical Society 124 (2002) 10268–10269; doi:10.1021/ja020735z

data_4115100
_publ_section_title
;
 Nanocluster with One Missing Core Atom: A Three-Dimensional Hybrid
 Superlattice Built from Dual-Sized Supertetrahedral Clusters
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10268
_journal_page_last               10269
_journal_paper_doi               10.1021/ja020735z
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'In44 S72'
_chemical_formula_weight         7360.40
_chemical_name_common            UCR-15
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           88
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_symmetry_space_group_name_Hall  '-I 4ad'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.597(6)
_cell_length_b                   24.597(6)
_cell_length_c                   44.088(15)
_cell_measurement_temperature    293(2)
_cell_volume                     26674(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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  'CCD area detector'
_diffrn_measurement_method       'phi 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  0.2197
_diffrn_reflns_av_sigmaI/netI    0.1496
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
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_diffrn_reflns_limit_k_min       -22
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_diffrn_reflns_limit_l_min       -42
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_diffrn_reflns_theta_full        20.00
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    4.289
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_F_000             13232
_refine_diff_density_max         1.105
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6221
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1887
_refine_ls_R_factor_gt           0.0769
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     >2sigma(I)
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_cod_data_source_block           datam
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4115100