#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:15:29 +0100 (mar 22 de mar de 2016) $
#$Revision: 179101 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/63/4306371.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4306371
loop_
_publ_author_name
'Alejandro Guijarro'
'Óscar Castillo'
'Arrigo Calzolari'
'Pablo J. Sanz Miguel'
'Carlos J. Gómez-García'
'Rosa di Felice'
'Félix Zamora'
_publ_contact_author
;
 Félix Zamora, Departamento de Química Inorgánica. 
 Universidad Autónoma de Madrid, E-28049 Madrid, Spain
;
_publ_contact_author_email       felix.zamora@uam.es
_publ_contact_author_fax         '34 91 4974833'
_publ_contact_author_phone       '34 91 4973962'
_publ_section_title
;
Electrical Conductivity in Platinum-Dimer Columns
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9736
_journal_page_last               9738
_journal_paper_doi               10.1021/ic801211m
_journal_volume                  47
_journal_year                    2008
_chemical_formula_iupac          '[Pt2(mu-C2H3S2)4]'
_chemical_formula_moiety         'C8 H12 Pt2 S8'
_chemical_formula_sum            'C8 H12 Pt2 S8'
_chemical_formula_weight         754.84
_chemical_name_systematic
;
tetrakis(mu-dithioacetato)diplatinum
;
_space_group_IT_number           130
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c 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            4
_cell_length_a                   12.7130(6)
_cell_length_b                   12.7130(6)
_cell_length_c                   11.8180(10)
_cell_measurement_reflns_used    13505
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.09
_cell_measurement_theta_min      3.20
_cell_volume                     1910.0(2)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Sir92 (Altamore et al., 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  Xcalibur
_diffrn_measurement_method       ω
_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  0.0821
_diffrn_reflns_av_sigmaI/netI    0.1242
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13505
_diffrn_reflns_theta_full        28.09
_diffrn_reflns_theta_max         28.09
_diffrn_reflns_theta_min         3.20
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.488
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_T_min  0.541
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrysAlis RED (Oxford Diffraction, 2003)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    2.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.101
_refine_diff_density_min         -1.302
_refine_diff_density_rms         0.295
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.836
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         1167
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.836
_refine_ls_R_factor_all          0.1559
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'calc w=1/[σ²(Fo²)+(0.0547P)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1408
_reflns_number_gt                429
_reflns_number_total             1167
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801211m_si_002_1.cif
_cod_data_source_block           compound1
_cod_original_sg_symbol_H-M      'P 4/n c c'
_cod_database_code               4306371
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'-y, -x, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'y, -x+1/2, z'
'-y+1/2, x, z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x-1/2, y, z-1/2'
'x, -y-1/2, z-1/2'
'y, x, z-1/2'
'-y-1/2, -x-1/2, z-1/2'
'-y, x-1/2, -z'
'y-1/2, -x, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.2500 0.2500 0.94732(11) 0.0283(4) Uani 1 4 d S . .
Pt2 Pt 0.2500 0.2500 1.18183(12) 0.0319(4) Uani 1 4 d S . .
S1 S 0.0717(4) 0.2127(4) 0.9398(4) 0.0395(11) Uani 1 1 d . . .
C1 C 0.0380(15) 0.1605(14) 1.0639(16) 0.052(5) Uani 1 1 d . . .
S2 S 0.0991(4) 0.1477(4) 1.1861(4) 0.0503(13) Uani 1 1 d . . .
C2 C -0.0758(16) 0.1158(14) 1.0679(15) 0.061(6) Uani 1 1 d . . .
H2A H -0.0767 0.0527 1.1125 0.091 Uiso 1 1 calc R . .
H2B H -0.0990 0.1002 0.9925 0.091 Uiso 1 1 calc R . .
H2C H -0.1219 0.1670 1.1013 0.091 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pt1 0.0291(5) 0.0291(5) 0.0266(6) 0.000 0.000 0.000
Pt2 0.0335(5) 0.0335(5) 0.0287(5) 0.000 0.000 0.000
S1 0.031(2) 0.046(3) 0.041(2) 0.003(3) -0.003(2) -0.001(2)
C1 0.058(13) 0.044(12) 0.053(10) 0.009(12) 0.003(12) -0.007(10)
S2 0.051(3) 0.068(3) 0.031(2) -0.004(3) 0.004(3) -0.023(3)
C2 0.087(17) 0.047(12) 0.049(12) -0.009(11) -0.005(13) 0.009(12)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Pt1 S1 175.6(2) 2 . ?
S1 Pt1 S1 89.915(10) 2 8 ?
S1 Pt1 S1 89.915(11) . 8 ?
S1 Pt1 S1 89.915(11) 2 7 ?
S1 Pt1 S1 89.915(10) . 7 ?
S1 Pt1 S1 175.6(2) 8 7 ?
S1 Pt1 Pt2 92.21(12) 2 . ?
S1 Pt1 Pt2 92.21(12) . . ?
S1 Pt1 Pt2 92.21(12) 8 . ?
S1 Pt1 Pt2 92.21(12) 7 . ?
S1 Pt1 Pt2 87.79(12) 2 11_655 ?
S1 Pt1 Pt2 87.79(12) . 11_655 ?
S1 Pt1 Pt2 87.79(12) 8 11_655 ?
S1 Pt1 Pt2 87.79(12) 7 11_655 ?
Pt2 Pt1 Pt2 180.0 . 11_655 ?
S2 Pt2 S2 89.973(5) . 8 ?
S2 Pt2 S2 177.5(2) . 2 ?
S2 Pt2 S2 89.974(6) 8 2 ?
S2 Pt2 S2 89.974(5) . 7 ?
S2 Pt2 S2 177.5(2) 8 7 ?
S2 Pt2 S2 89.973(5) 2 7 ?
S2 Pt2 Pt1 91.23(11) . . ?
S2 Pt2 Pt1 91.23(11) 8 . ?
S2 Pt2 Pt1 91.23(11) 2 . ?
S2 Pt2 Pt1 91.23(11) 7 . ?
S2 Pt2 Pt1 88.77(11) . 11_656 ?
S2 Pt2 Pt1 88.77(11) 8 11_656 ?
S2 Pt2 Pt1 88.77(11) 2 11_656 ?
S2 Pt2 Pt1 88.77(11) 7 11_656 ?
Pt1 Pt2 Pt1 180.0 . 11_656 ?
C1 S1 Pt1 107.4(7) . . ?
C2 C1 S2 112.1(13) . . ?
C2 C1 S1 114.3(14) . . ?
S2 C1 S1 133.6(12) . . ?
C1 S2 Pt2 108.4(6) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 S1 2.318(5) 2 ?
Pt1 S1 2.318(5) . ?
Pt1 S1 2.318(5) 8 ?
Pt1 S1 2.318(5) 7 ?
Pt1 Pt2 2.7715(13) . ?
Pt1 Pt2 3.1375(14) 11_655 ?
Pt2 S2 2.318(5) . ?
Pt2 S2 2.318(5) 8 ?
Pt2 S2 2.318(5) 2 ?
Pt2 S2 2.318(5) 7 ?
S1 C1 1.666(18) . ?
C1 C2 1.55(2) . ?
C1 S2 1.647(19) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
