A Naked Diatomic Molecule of Bismuth, [Bi2]2-, with a Short Bi-Bi Bond: Synthesis and Structure
Li Xu; Svilen Bobev; Jaouad El-Bahraoui; Slavi C. Sevov; Journal of the American Chemical Society 122 (2000) 1838–1839; doi:10.1021/ja992422i

data_4115934
_publ_section_title
;
 A Naked Diatomic Molecule of Bismuth, [Bi2]2-, with a Short Bi-Bi Bond:
 Synthesis and Structure
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1838
_journal_page_last               1839
_journal_paper_doi               10.1021/ja992422i
_journal_volume                  122
_journal_year                    2000
_chemical_formula_sum            'C36 H72 Bi2 K2 N4 O12'
_chemical_formula_weight         1249.14
_chemical_name_systematic
;
 (K-crypt)2Bi2
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   12.220(1)
_cell_length_b                   12.220
_cell_length_c                   28.927(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      12
_cell_volume                     3740.9(5)
_computing_cell_refinement       'CAD4-ARGUS, (Enraf-Nonius, 1994)'
_computing_data_collection       'CAD4-ARGUS, (Enraf-Nonius, 1994)'
_computing_data_reduction        'xcad4 (Harms, 1996)'
_computing_molecular_graphics    'SHELXTL-V5.1 (Siemens, 1994)'
_computing_publication_material  'SHELXTL-V5.1 (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 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1566
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.268
_exptl_absorpt_correction_T_max  0.7360
_exptl_absorpt_correction_T_min  0.1699
_exptl_absorpt_correction_type   psi-scans
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_description       plate
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       0.00037(7)
_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   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         1437
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0283
_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^)+(0.0466P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0712
_reflns_number_gt                1298
_reflns_number_total             1437
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja992422i.cif
_cod_data_source_block           KcrBi2
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4115934