The Pb12(2-) and Pb10(2-) zintl ions and the M@Pb12(2-) and M@Pb10(2-) cluster series where M = Ni, Pd, Pt.
Esenturk, Emren N; Fettinger, James; Eichhorn, Bryan; Journal of the American Chemical Society 128 (2006) 9178–9186; doi:10.1021/ja061842m

data_4101304
_publ_section_title
;
 The Pb12(2-) and Pb10(2-) zintl ions and the M@Pb12(2-) and M@Pb10(2-)
 cluster series where M = Ni, Pd, Pt.
;
_journal_issue                   28
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9178
_journal_page_last               9186
_journal_paper_doi               10.1021/ja061842m
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C38 H80 K2 N6 Ni0.5 O12 Pb6'
_chemical_formula_weight         2163.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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                62.961(3)
_cell_angle_beta                 64.337(3)
_cell_angle_gamma                87.126(4)
_cell_formula_units_Z            2
_cell_length_a                   14.512(3)
_cell_length_b                   15.406(3)
_cell_length_c                   16.335(3)
_cell_measurement_temperature    173(2)
_cell_volume                     2882.6(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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    0.1266
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7471
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    17.816
_exptl_absorpt_correction_T_max  0.8420
_exptl_absorpt_correction_T_min  0.0615
_exptl_crystal_density_diffrn    2.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1980
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.01
_refine_diff_density_max         5.895
_refine_diff_density_min         -3.932
_refine_diff_density_rms         0.585
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7471
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.1689
_refine_ls_R_factor_gt           0.1086
_refine_ls_shift/su_max          0.305
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1930P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2671
_refine_ls_wR_factor_ref         0.2944
_reflns_number_gt                4322
_reflns_number_total             7471
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja061842msi20060317_122557.cif
_cod_data_source_block           tw56s
_cod_original_formula_sum        'C38 H80 K2 N6 Ni0.50 O12 Pb6'
_cod_database_code               4101304