The [Sn9Pt2(PPh3)]2- and [Sn9Ni2(CO)]3- Complexes: Two Markedly Different Sn9M2L Transition Metal Zintl Ion Clusters and Their Dynamic Behavior
Banu Kesanli; James Fettinger; Donna R. Gardner; Bryan Eichhorn; Journal of the American Chemical Society 124 (2002) 4779–4786; doi:10.1021/ja012528p

data_4114753
_publ_section_title
;
 The [Sn9Pt2(PPh3)]2- and [Sn9Ni2(CO)]3- Complexes: Two Markedly Different
 Sn9M2L Transition Metal Zintl Ion Clusters and Their Dynamic Behavior
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4779
_journal_page_last               4786
_journal_paper_doi               10.1021/ja012528p
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C61 H95 K2 N4 O12 P Pt2 Sn9'
_chemical_formula_weight         2643.97
_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                86.795(2)
_cell_angle_beta                 86.925(2)
_cell_angle_gamma                83.240(2)
_cell_formula_units_Z            2
_cell_length_a                   12.4953(16)
_cell_length_b                   13.7484(18)
_cell_length_c                   24.276(3)
_cell_measurement_temperature    293(2)
_cell_volume                     4130.3(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0507
_diffrn_reflns_av_sigmaI/netI    0.0545
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            52815
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    6.214
_exptl_crystal_density_diffrn    2.126
_exptl_crystal_F_000             2488
_refine_diff_density_max         2.954
_refine_diff_density_min         -1.400
_refine_diff_density_rms         0.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     889
_refine_ls_number_reflns         14508
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0584
_refine_ls_shift/su_max          0.687
_refine_ls_shift/su_mean         0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0982P)^2^+60.5343P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1815
_refine_ls_wR_factor_ref         0.1918
_reflns_number_gt                11205
_reflns_number_total             14508
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja012528p_2.cif
_cod_data_source_block           '[Sn9Pt2(PPh3)][K(crypt)]2-tol'
_cod_original_cell_volume        4130.2(9)
_cod_database_code               4114753