[Pd3Sn8Bi6]4-: A 14-Vertex Sn/Bi Cluster Embedding a Pd3 Triangle
Felicitas Lips; Rodolphe Clérac; Stefanie Dehnen; Journal of the American Chemical Society 133 (2011) 14168–14171; doi:10.1021/ja203302t

data_4106743
_publ_section_title
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 [Pd3Sn8Bi6]4-: A 14-Vertex Sn/Bi Cluster Embedding a Pd3 Triangle
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14168
_journal_page_last               14171
_journal_paper_doi               10.1021/ja203302t
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety
'4(C18 H36 K N2 O6), Bi6 Pd3 Sn8, 0.595(C2H8N2)'
_chemical_formula_sum            'C73.19 H148.26 Bi6 K4 N9.19 O24 Pd3 Sn8'
_chemical_formula_weight         4220.21
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.22(3)
_cell_angle_beta                 82.55(3)
_cell_angle_gamma                65.90(3)
_cell_formula_units_Z            2
_cell_length_a                   13.825(3)
_cell_length_b                   16.323(3)
_cell_length_c                   27.335(6)
_cell_measurement_reflns_used    41570
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.16
_cell_measurement_theta_min      4.61
_cell_volume                     5465(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  IPDS2t
_diffrn_measurement_method       /w
_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  0.0932
_diffrn_reflns_av_sigmaI/netI    0.0904
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            38203
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         4.63
_exptl_absorpt_coefficient_mu    12.108
_exptl_absorpt_correction_T_max  0.411
_exptl_absorpt_correction_T_min  0.095
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Stoe, Xred 1.52'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.565
_exptl_crystal_description       'rhombus-like plate'
_exptl_crystal_F_000             3911
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.95
_refine_diff_density_min         -3.47
_refine_diff_density_rms         0.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1314
_refine_ls_number_reflns         18832
_refine_ls_number_restraints     2245
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.1083
_refine_ls_R_factor_gt           0.0772
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1246P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1882
_refine_ls_wR_factor_ref         0.2058
_reflns_number_gt                13080
_reflns_number_total             18832
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja203302t_si_002.cif
_cod_data_source_block           Compound1
_cod_database_code               4106743