Electronic Stabilization of trigonal Bipyramidal Clusters: the Role of the Sn(II) Ions in [Pt5(CO)5{Cl2Sn(μ-OR)SnCl2}3]3- (R = H, Me, Et, iPr)
Alessandro Ceriotti; Matteo Daghetta; Simona El Afefey; Andrea Ienco; Giuliano Longoni; Gabriele Manca; Carlo Mealli; Stefano Zacchini; Salvatore Zarra; Inorganic Chemistry 50 (2011) 12553–12561; doi:10.1021/ic201519j

data_4327101
_publ_section_title
;
 Electronic Stabilization of trigonal Bipyramidal Clusters: the Role of
 the Sn(II) Ions in [Pt5(CO)5{Cl2Sn(\m-OR)SnCl2}3]3- (R = H, Me, Et, iPr)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12553
_journal_page_last               12561
_journal_paper_doi               10.1021/ic201519j
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C51 H96 Cl12 N9 Na O8 Pt5 Sn6'
_chemical_formula_weight         3099.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 91.844(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.007(3)
_cell_length_b                   22.740(5)
_cell_length_c                   14.397(3)
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.0805
_cell_measurement_theta_min      2.289
_cell_volume                     4583.3(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1028
_diffrn_reflns_av_sigmaI/netI    0.0764
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            42865
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    9.600
_exptl_absorpt_correction_T_max  0.4182
_exptl_absorpt_correction_T_min  0.3088
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            bright-red
_exptl_crystal_density_diffrn    2.246
_exptl_crystal_description       prism
_exptl_crystal_F_000             2868
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         5.652
_refine_diff_density_min         -2.416
_refine_diff_density_rms         0.352
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         8302
_refine_ls_number_restraints     166
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0644
_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^)+(0.1016P)^2^+69.6824P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1655
_refine_ls_wR_factor_ref         0.1920
_reflns_number_gt                5941
_reflns_number_total             8302
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201519j_si_001.cif
_cod_data_source_block           p21m
_cod_original_cell_volume        4583.3(18)
_cod_database_code               4327101