Heteroatomic Deltahedral Clusters of Main-Group Elements: Synthesis and Structure of the Zintl Ions [In4Bi5]3-, [InBi3]2-, and [GaBi3]2-
Li Xu; Slavi C. Sevov; Inorganic Chemistry 39 (2000) 5383–5389; doi:10.1021/ic000925f

data_4321573
_publ_section_title
;
 Heteroatomic Deltahedral Clusters of Main-Group Elements: Synthesis and
 Structure of the Zintl Ions [In4Bi5]3-, [InBi3]2-, and [GaBi3]2-
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5383
_journal_page_last               5389
_journal_paper_doi               10.1021/ic000925f
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety         (K-crypt)6[In4Bi5][In4Bi5]
_chemical_formula_sum            'C114.5 H232 Bi10 In8 K6 N15 O36'
_chemical_formula_weight         5637.98
_chemical_name_common            (K-crypt)6[In4Bi5][In4Bi5]
_chemical_name_systematic
;
 ?
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 93.274(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.532(2)
_cell_length_b                   23.707(2)
_cell_length_c                   28.021(3)
_cell_measurement_reflns_used    'all observed reflections'
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      1.12
_cell_volume                     18923(3)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_measurement_method       'w/ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.9316
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            46084
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    10.406
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4682
_exptl_absorpt_correction_type   Xabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.973
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             10528
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         5.662
_refine_diff_density_min         -3.317
_refine_diff_density_rms         0.266
_refine_ls_extinction_coef       0.000009(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1146
_refine_ls_number_reflns         46084
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.4478
_refine_ls_R_factor_gt           0.1128
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.002
_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
_refine_ls_wR_factor_gt          0.2628
_refine_ls_wR_factor_ref         0.3377
_reflns_number_gt                8117
_reflns_number_total             46084
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000925f_3.cif
_cod_data_source_block           compound5
_cod_original_formula_sum        'C114.50 H232 Bi10 In8 K6 N15 O36'
_cod_database_code               4321573