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_4109301
_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         'C62 H55 P4 Pt2 S, Cl'
_chemical_formula_sum            'C62 H55 Cl P4 Pt2 S'
_chemical_formula_weight         1381.63
_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                 91.440(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2934(14)
_cell_length_b                   29.191(5)
_cell_length_c                   16.471(2)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.2
_cell_volume                     5428.2(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0908
_diffrn_reflns_av_sigmaI/netI    0.0687
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23191
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    5.394
_exptl_absorpt_correction_T_max  0.4435
_exptl_absorpt_correction_T_min  0.3345
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-red (Stoe, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_description       block
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.185
_refine_diff_density_min         -2.792
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         9301
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0439
_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^)+(0.0727P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1223
_reflns_number_gt                7344
_reflns_number_total             9301
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja068476rsi20061122_093638.cif
_cod_data_source_block           ipds2361
_cod_original_cell_volume        5428.1(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4109301