Alkylthio Bridged 44 cve Triangular Platinum Clusters: Synthesis, Oxidation, Degradation, Ligand Substitution, and Quantum Chemical Calculations
Christian Albrecht; Sebastian Schwieger; Clemens Bruhn; Christoph Wagner; Ralph Kluge; Harry Schmidt; Dirk Steinborn; Journal of the American Chemical Society 129 (2007) 4551–4566; doi:10.1021/ja068476r

data_4109302
_publ_section_title
;
 Alkylthio Bridged 44 cve Triangular Platinum Clusters: Synthesis,
 Oxidation, Degradation, Ligand Substitution, and Quantum Chemical
 Calculations
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4551
_journal_page_last               4566
_journal_paper_doi               10.1021/ja068476r
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C39 H38 Br2 Cl2 P2 Pt2 S2'
_chemical_formula_weight         1253.65
_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                98.75(2)
_cell_angle_beta                 112.40(2)
_cell_angle_gamma                92.88(3)
_cell_formula_units_Z            2
_cell_length_a                   11.350(2)
_cell_length_b                   13.561(3)
_cell_length_c                   14.212(3)
_cell_measurement_reflns_used    7998
_cell_measurement_temperature    220(2)
_cell_volume                     1984.8(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  STOE-IPDS
_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  0.0685
_diffrn_reflns_av_sigmaI/netI    0.0617
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15269
_diffrn_reflns_theta_full        25.91
_diffrn_reflns_theta_max         25.91
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    9.403
_exptl_absorpt_correction_T_max  0.1126
_exptl_absorpt_correction_T_min  0.0313
_exptl_absorpt_correction_type   numerical
_exptl_crystal_density_diffrn    2.098
_exptl_crystal_F_000             1188
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.37
_refine_diff_density_max         1.888
_refine_diff_density_min         -3.218
_refine_diff_density_rms         0.227
_refine_ls_extinction_coef       0.0007(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    calc
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         7082
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0423
_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^)+(0.0589P)^2^+15.0466P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1218
_reflns_number_gt                6397
_reflns_number_total             7082
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja068476rsi20061122_093710.cif
_cod_data_source_block           ipds2930
_cod_original_cell_volume        1984.6(7)
_cod_database_code               4109302