Tri-metallic deltahedral Zintl ions: experimental and theoretical studies of the novel dimer [(Sn6Ge2Bi)2]\4-
Miriam M. Gillett-Kunnath; Alvaro Munoz-Castro; Slavi C. Sevov; Chem.Commun. 48 (2012) 3524–; doi:10.1039/c2cc30459g

data_7107513
_publ_section_title
;
 Tri-metallic deltahedral Zintl ions: experimental and theoretical studies
 of the novel dimer [(Sn6Ge2Bi)2]\4-
;
_journal_name_full               Chem.Commun.
_journal_page_first              3524
_journal_paper_doi               10.1039/c2cc30459g
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety
'(Ge4 Sn12 Bi2), 4(C18 H36 N2 K O6), 1.5(C2 H8 N2)'
_chemical_formula_sum            'C75 H156 Bi2 Ge4 K4 N11 O24 Sn12'
_chemical_formula_weight         3885.11
_chemical_name_systematic
;
(K-crypt)4 [BiSn6Ge28-Ge2Sn6Bi] 2en
;
_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                 94.9930(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.8044(7)
_cell_length_b                   27.0221(11)
_cell_length_c                   28.4067(12)
_cell_measurement_reflns_used    9774
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.43
_cell_measurement_theta_min      2.15
_cell_volume                     12085.6(9)
_computing_cell_refinement       'Bruker SAINT v7.60A'
_computing_data_collection       'Bruker APEX-II v2008-6'
_computing_data_reduction        'Bruker SAINT v7.60A'
_computing_molecular_graphics    SHELXL-XP
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.636
_diffrn_measured_fraction_theta_max 0.636
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'combination of \w/2\q-scans and \f-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  0.1080
_diffrn_reflns_av_sigmaI/netI    0.1329
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            43601
_diffrn_reflns_theta_full        26.15
_diffrn_reflns_theta_max         26.15
_diffrn_reflns_theta_min         1.04
_exptl_absorpt_coefficient_mu    6.507
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.4877
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, Sheldrick, 2008'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.135
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7380
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.55
_refine_diff_density_max         2.047
_refine_diff_density_min         -2.328
_refine_diff_density_rms         0.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1175
_refine_ls_number_reflns         15352
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.1062
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0824P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1480
_refine_ls_wR_factor_ref         0.1630
_reflns_number_gt                9171
_reflns_number_total             15352
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc30459g.txt
_cod_data_source_block           mgk026work2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7107513