N,N'-Dimethylpiperazinium-2,3-dithione Triiodide, [Me2Pipdt]I3, as a Powerful New Oxidation Agent toward Metallic Platinum. Synthesis and X-ray Structures of the Reagent and the Product [Pt(Me2Pipdt)2](I3)2
Francesco Bigoli; Paola Deplano; Maria Laura Mercuri; Maria Angela Pellinghelli; Gloria Pintus; Angela Serpe; Emanuele F. Trogu; Journal of the American Chemical Society 123 (2001) 1788–1789; doi:10.1021/ja0056015

data_4115447
_publ_contact_author
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     Prof. Paola Deplano       
     Dipartimento di Chimica Inorganica ed Analitica
     Cittadella Universitaria di Monserrato
     Universit\`a degli Studi di Cagliari
     090042 Monserrato, Cagliari
     Italy
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_publ_contact_author_email       deplano@vaxca1.unica.it
_publ_contact_author_fax         '[int.code]039(0)70 6754499'
_publ_contact_author_phone       '[int.code]039(0)70 6754680'
_publ_section_title
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 N,N'-Dimethylpiperazinium-2,3-dithione Triiodide, [Me2Pipdt]I3, as a
 Powerful New Oxidation Agent toward Metallic Platinum. Synthesis and
 X-ray Structures of the Reagent and the Product [Pt(Me2Pipdt)2](I3)2
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1788
_journal_page_last               1789
_journal_paper_doi               10.1021/ja0056015
_journal_volume                  123
_journal_year                    2001
_chemical_formula_sum            'C6 H10 I3 N2 S2'
_chemical_formula_weight         554.98
_chemical_name_systematic
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 ? 
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_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 93.13(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.764(5)
_cell_length_b                   11.259(5)
_cell_length_c                   14.458(5)
_cell_measurement_reflns_used    29
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      9
_cell_volume                     1424.5(11)
_computing_cell_refinement       'local programs'
_computing_data_collection       'Siemens AED local upgrade'
_computing_data_reduction        'local programs'
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.473
_diffrn_measured_fraction_theta_max 0.473
_diffrn_measurement_device_type  'Siemens AED diffractometer'
_diffrn_measurement_method       \q/2\q
_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  0.0851
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1622
_diffrn_reflns_theta_full        27.04
_diffrn_reflns_theta_max         27.04
_diffrn_reflns_theta_min         3.21
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    6.843
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5870
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.588
_exptl_crystal_description       prism
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.043
_refine_diff_density_min         -0.970
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       0.00004(16)
_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   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     63
_refine_ls_number_reflns         1565
_refine_ls_number_restraints     00
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0841P)^2^+2.3721P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1419
_refine_ls_wR_factor_ref         0.1509
_reflns_number_gt                926
_reflns_number_total             1565
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0056015_1.cif
_cod_data_source_block           1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0841P)^2^+2.3721P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0841P)^2^+2.3721P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4115447