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_4327102
_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            'C95 H99 Cl12 O11 P3 Pt5 Sn6'
_chemical_formula_weight         3622.64
_chemical_name_systematic
; 
 ? 
;
_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                97.942(2)
_cell_angle_beta                 95.258(2)
_cell_angle_gamma                116.882(2)
_cell_formula_units_Z            2
_cell_length_a                   15.470(2)
_cell_length_b                   15.647(2)
_cell_length_c                   26.540(5)
_cell_measurement_reflns_used    9831
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.520
_cell_measurement_theta_min      2.228
_cell_volume                     5588.1(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0507
_diffrn_reflns_av_sigmaI/netI    0.0619
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            56708
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    7.929
_exptl_absorpt_correction_T_max  0.4496
_exptl_absorpt_correction_T_min  0.3142
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.153
_exptl_crystal_description       prism
_exptl_crystal_F_000             3392
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         3.471
_refine_diff_density_min         -2.611
_refine_diff_density_rms         0.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1146
_refine_ls_number_reflns         21829
_refine_ls_number_restraints     619
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0569P)^2^+30.2847P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1207
_reflns_number_gt                19681
_reflns_number_total             21829
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201519j_si_002.cif
_cod_data_source_block           p-1
_cod_original_cell_volume        5588.3(16)
_cod_database_code               4327102