Constructing Highly Conducting Metal-Metal Bonded Solids by Electrocrystallization of [PtII2(RCS2)4] (RCS2-= Dithiocarboxylato, R = Methyl or Ethyl)
Minoru Mitsumi; Hidekazu Ueda; Kazumi Furukawa; Yoshiki Ozawa; Koshiro Toriumi; Mohamedally Kurmoo; Journal of the American Chemical Society 130 (2008) 14102–14104; doi:10.1021/ja805794a

data_4108559
_publ_contact_author_address
; 
Department of Material Science
Graduate School of Material Science
University of Hyogo
3-2-1 Kouto, Kamigori-cho, Ako-gun, Hyogo 678-1297, Japan 
;
_publ_contact_author_email       mitsumi@sci.u-hyogo.ac.jp
_publ_contact_author_fax         +81-791-58-0154
_publ_contact_author_name        'Mitsumi, Minoru'
_publ_contact_author_phone       +81-791-58-0153
_publ_section_title
;
 Constructing Highly Conducting Metal-Metal Bonded Solids by
 Electrocrystallization of [PtII2(RCS2)4] (RCS2-= Dithiocarboxylato, R =
 Methyl or Ethyl)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14102
_journal_page_last               14104
_journal_paper_doi               10.1021/ja805794a
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C60 H100 Cl2 O8 Pt10 S40'
_chemical_formula_sum            'C60 H100 Cl2 O8 Pt10 S40'
_chemical_formula_weight         4253.79
_space_group_IT_number           126
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      126
_symmetry_space_group_name_Hall  '-P 4a 2bc'
_symmetry_space_group_name_H-M   'P 4/n n c :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.971(1)
_cell_length_b                   13.971(1)
_cell_length_c                   28.774(1)
_cell_measurement_reflns_used    65368
_cell_measurement_temperature    298(1)
_cell_measurement_theta_max      23.78
_cell_measurement_theta_min      0.994
_cell_volume                     5616.4(6)
_computing_cell_refinement       'SCALEPACK (Otwinoski & Minor,1997)'
_computing_data_collection       'DENZO (Otwinoski & Minor,1997)'
_computing_data_reduction        'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (A. Altomare, 1999)'
_diffrn_ambient_temperature      298(1)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'oscillation IP camera'
_diffrn_measurement_method       'phi-axis oscillation'
_diffrn_radiation_monochromator  'Si 311'
_diffrn_radiation_source         'SPring-8 8GeV synchrotron'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.5643(4)
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_sigmaI/netI    0.0177
_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       41
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            65368
_diffrn_reflns_theta_full        23.78
_diffrn_reflns_theta_max         23.78
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    6.851
_exptl_absorpt_correction_T_max  0.57833
_exptl_absorpt_correction_T_min  0.55200
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'PLATON-MULABS (A. L. Spek, 2003)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.515
_exptl_crystal_description       prism
_exptl_crystal_F_000             3956
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.059
_refine_diff_density_max         1.085
_refine_diff_density_min         -1.586
_refine_diff_density_rms         0.137
_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     147
_refine_ls_number_reflns         4286
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0293P)^2^+26.4939P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0916
_reflns_number_gt                3025
_reflns_number_total             4286
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja805794a_si_003.cif
_cod_data_source_block           '[Pt2(EtCS2)4]5(ClO4)2_298K'
_cod_original_sg_symbol_H-M      'P 4/n n c'
_cod_database_code               4108559