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_4101303
_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            'C43 H80 K2 N4 O12 Pb12 Pd'
_chemical_formula_weight         3515.99
_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                72.1144(15)
_cell_angle_beta                 85.2884(16)
_cell_angle_gamma                64.1532(15)
_cell_formula_units_Z            2
_cell_length_a                   13.5900(11)
_cell_length_b                   13.9389(11)
_cell_length_c                   22.1236(17)
_cell_measurement_reflns_used    8441
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.540
_cell_measurement_theta_min      2.200
_cell_volume                     3582.8(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1147
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            17417
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    28.485
_exptl_absorpt_correction_T_max  0.9452
_exptl_absorpt_correction_T_min  0.0540
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    3.259
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3060
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.00
_refine_diff_density_max         2.612
_refine_diff_density_min         -2.208
_refine_diff_density_rms         0.324
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         17424
_refine_ls_number_restraints     94
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0826P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1560
_refine_ls_wR_factor_ref         0.1671
_reflns_number_gt                10936
_reflns_number_total             17424
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja061842msi20060317_122526.cif
_cod_data_source_block           twin54st
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4101303