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_4321572
_publ_section_title
;
 Heteroatomic Deltahedral Clusters of Main-Group Elements: Synthesis and
 Structure of the Zintl Ions [In4Bi5]3-, [InBi3]2-, and [GaBi3]2-
;
_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         (Na-crypt)3[In4Bi5]
_chemical_formula_sum            'C54 H108 Bi5 In4 N6 Na3 O18'
_chemical_formula_weight         2702.61
_chemical_name_common            (Na-crypt)3[In4Bi5]
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 106.00(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.572(6)
_cell_length_b                   15.042(4)
_cell_length_c                   24.071(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      10
_cell_volume                     8204(4)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0453
_diffrn_reflns_av_sigmaI/netI    0.1058
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7866
_diffrn_reflns_theta_full        19.99
_diffrn_reflns_theta_max         19.99
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        51
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    11.860
_exptl_absorpt_correction_T_max  0.9988
_exptl_absorpt_correction_T_min  0.3724
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'average of four psi-scan reflections'
_exptl_crystal_colour            brown-black
_exptl_crystal_density_diffrn    2.188
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             5048
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.471
_refine_diff_density_min         -2.448
_refine_diff_density_rms         0.281
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.380
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         7622
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.380
_refine_ls_R_factor_all          0.1921
_refine_ls_R_factor_gt           0.1029
_refine_ls_shift/su_max          0.260
_refine_ls_shift/su_mean         0.014
_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          0.2313
_refine_ls_wR_factor_ref         0.2644
_reflns_number_gt                3976
_reflns_number_total             7622
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000925f_2.cif
_cod_data_source_block           compound4
_cod_original_cell_volume        8204(3)
_cod_database_code               4321572