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_4109300
_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_moiety         'C75 H66 P3 Pt3 S4, C3 H6 O, Cl'
_chemical_formula_sum            'C78 H72 Cl O P3 Pt3 S4'
_chemical_formula_weight         1867.23
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 88.07(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.655(7)
_cell_length_b                   15.065(2)
_cell_length_c                   18.692(5)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.96
_cell_volume                     8065(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       'rotation method'
_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  0.0938
_diffrn_reflns_av_sigmaI/netI    0.0706
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            57386
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    5.427
_exptl_absorpt_correction_T_max  0.5006
_exptl_absorpt_correction_T_min  0.3828
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-red (Stoe, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_description       block
_exptl_crystal_F_000             3632
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.469
_refine_diff_density_min         -1.152
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     813
_refine_ls_number_reflns         14180
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0436
_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^)+(0.0758P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1231
_reflns_number_gt                10264
_reflns_number_total             14180
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja068476rsi20061122_093615.cif
_cod_data_source_block           ipds2067
_cod_original_cell_volume        8064(3)
_cod_database_code               4109300