Synthesis and Characterization of A3Bi2 (A = K, Rb, Cs) with Isolated Diatomic Dianion of Bismuth, [Bi2]2-, and an Extra Delocalized Electron
Franck Gascoin; Slavi C. Sevov; Journal of the American Chemical Society 122 (2000) 10251–10252; doi:10.1021/ja002606t

data_4116198
_publ_section_title
;
 Synthesis and Characterization of A3Bi2 (A = K, Rb, Cs) with Isolated
 Diatomic Dianion of Bismuth, [Bi2]2-, and an Extra Delocalized Electron
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10251
_journal_page_last               10252
_journal_paper_doi               10.1021/ja002606t
_journal_volume                  122
_journal_year                    2000
_chemical_formula_sum            'Bi2 Cs3'
_chemical_formula_weight         816.69
_chemical_name_common            cesium_bismuthide
_chemical_name_systematic
;
Cs3Bi2
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 105.210(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0780(10)
_cell_length_b                   10.3207(6)
_cell_length_c                   10.1450(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      12
_cell_volume                     1018.24(16)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1977)
_computing_data_collection       CAD4_(Enraf-Nonius,_1977)
_computing_data_reduction        SDP_Package_(Enraf-Nonius,_1985)
_computing_molecular_graphics    'SHELXTL (Siemens, 1994)'
_computing_publication_material  'SHELXTL (Siemens, 1994)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0649
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            897
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.88
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    44.995
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6664
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Xabs
_exptl_crystal_colour            'grey, metallic luster'
_exptl_crystal_density_diffrn    5.327
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1324
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.673
_refine_diff_density_min         -1.405
_refine_diff_density_rms         0.381
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     24
_refine_ls_number_reflns         897
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0404P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0909
_reflns_number_gt                673
_reflns_number_total             897
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja002606t.cif
_cod_data_source_block           Cs3Bi2
_cod_original_cell_volume        1018.24(15)
_cod_database_code               4116198