#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:55:00 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179353 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/50/4325036.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_4325036
loop_
_publ_author_name
'Minoru Mitsumi'
'Takami Yamashita'
'Yuko Aiga'
'Koshiro Toriumi'
'Hiroshi Kitagawa'
'Tadaoki Mitani'
'Mohamedally Kurmoo'
_publ_section_title
;
 On the Nature of the Multiple Ground States of the MMX Mixed-Valence
 Chain Compound, [PtII/III2(n-PenCS2)4I]∞
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4368
_journal_page_last               4377
_journal_paper_doi               10.1021/ic102461z
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C24 H44 I Pt2 S8'
_chemical_formula_sum            'C24 H44 I Pt2 S8'
_chemical_formula_weight         1106.15
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      87
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   14.2587(10)
_cell_length_b                   14.2587(10)
_cell_length_c                   25.8368(18)
_cell_measurement_reflns_used    9413
_cell_measurement_temperature    250(1)
_cell_measurement_theta_max      21.45
_cell_measurement_theta_min      1.29
_cell_volume                     5252.9(6)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'
_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      250(1)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku large cylindrical image-plate camera'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'Si 311'
_diffrn_radiation_source         'SPring-8 8GeV synchrotron'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.5633(1)
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            21401
_diffrn_reflns_theta_full        21.45
_diffrn_reflns_theta_max         21.45
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    4.822
_exptl_absorpt_correction_T_max  0.7607
_exptl_absorpt_correction_T_min  0.6442
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    2.098
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3150
_exptl_crystal_size_max          0.103
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.063
_refine_diff_density_max         1.258
_refine_diff_density_min         -1.280
_refine_diff_density_rms         0.194
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         3095
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.0595
_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)+(0.1013P)²+60.8138P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2456
_refine_ls_wR_factor_ref         0.2568
_reflns_number_gt                1356
_reflns_number_total             3095
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102461z_si_002_1.cif
_cod_data_source_block           Pt2(n-PenCS2)4I_250K_RTphase
_cod_database_code               4325036
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
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
Pt1 Pt 0.0000 0.0000 0.11532(3) 0.0613(4) Uani 1 4 d S
Pt2 Pt 0.0000 0.0000 0.21870(3) 0.0550(4) Uani 1 4 d S
Pt3 Pt 0.0000 0.0000 0.44801(4) 0.0622(4) Uani 1 4 d S
I1 I 0.0000 0.0000 0.0000 0.0844(10) Uani 1 8 d S
I2 I 0.0000 0.0000 0.33306(7) 0.0788(7) Uani 1 4 d S
S1 S 0.0622(4) 0.1480(4) 0.11160(13) 0.0970(17) Uani 1 1 d .
S2 S 0.1145(3) 0.1156(4) 0.22293(13) 0.0791(13) Uani 1 1 d .
S3 S 0.1227(9) 0.1085(9) 0.4402(3) 0.082(3) Uani 0.50 1 d P
S4 S 0.1528(7) 0.0554(7) 0.4473(3) 0.058(2) Uani 0.50 1 d P
C1 C 0.1150(14) 0.1749(15) 0.1678(5) 0.095(6) Uani 1 1 d .
C2 C 0.1620(16) 0.2677(16) 0.1684(6) 0.109(7) Uani 1 1 d .
H1 H 0.2137 0.2648 0.1933 0.130 Uiso 1 1 calc R
H2 H 0.1897 0.2782 0.1341 0.130 Uiso 1 1 calc R
C3 C 0.108(3) 0.344(3) 0.1802(13) 0.26(2) Uiso 1 1 d .
H3 H 0.0872 0.3403 0.2163 0.313 Uiso 1 1 calc R
H4 H 0.0529 0.3461 0.1578 0.313 Uiso 1 1 calc R
C4 C 0.177(4) 0.443(4) 0.1710(16) 0.29(3) Uiso 1 1 d .
H5 H 0.2205 0.4449 0.2003 0.354 Uiso 1 1 calc R
H6 H 0.2148 0.4303 0.1401 0.354 Uiso 1 1 calc R
C5 C 0.146(4) 0.521(4) 0.1661(13) 0.25(2) Uiso 1 1 d .
H7 H 0.1004 0.5274 0.1943 0.305 Uiso 1 1 calc R
H8 H 0.1085 0.5183 0.1343 0.305 Uiso 1 1 calc R
C6 C 0.191(3) 0.612(3) 0.1638(9) 0.199(14) Uiso 1 1 d .
H9 H 0.1478 0.6577 0.1494 0.298 Uiso 1 1 calc R
H10 H 0.2463 0.6081 0.1420 0.298 Uiso 1 1 calc R
H11 H 0.2091 0.6313 0.1984 0.298 Uiso 1 1 calc R
C7 C 0.183(2) 0.1082(19) 0.5000 0.101(9) Uani 1 2 d S
C8 C 0.2779(17) 0.1587(19) 0.5000 0.090(8) Uani 1 2 d S
C9 C 0.284(3) 0.248(4) 0.5000 0.183(17) Uiso 1 2 d S
C10 C 0.209(4) 0.313(4) 0.5232(16) 0.147(18) Uiso 0.50 1 d P
C11 C 0.191(4) 0.407(4) 0.5000 0.183(18) Uiso 1 2 d S
C12 C 0.140(4) 0.470(4) 0.5000 0.21(2) Uiso 1 2 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0003 0.0009 http://lipro.msl.titech.ac.jp/scatfac/scatfac.html
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -1.1416 1.1889 http://lipro.msl.titech.ac.jp/scatfac/scatfac.html
Pt Pt -1.3375 5.7163 http://lipro.msl.titech.ac.jp/scatfac/scatfac.html
S S 0.0688 0.0765 http://lipro.msl.titech.ac.jp/scatfac/scatfac.html
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
S1 Pt1 S1 89.899(8) 2 3
S1 Pt1 S1 89.899(8) 2 4
S1 Pt1 S1 175.19(18) 3 4
S1 Pt1 S1 175.19(18) 2 .
S1 Pt1 S1 89.900(8) 3 .
S1 Pt1 S1 89.899(8) 4 .
S1 Pt1 Pt2 92.40(9) 2 .
S1 Pt1 Pt2 92.40(9) 3 .
S1 Pt1 Pt2 92.40(9) 4 .
S1 Pt1 Pt2 92.40(9) . .
S1 Pt1 I1 87.60(9) 2 .
S1 Pt1 I1 87.60(9) 3 .
S1 Pt1 I1 87.60(9) 4 .
S1 Pt1 I1 87.60(9) . .
Pt2 Pt1 I1 180.0 . .
S2 Pt2 S2 89.873(8) 2 4
S2 Pt2 S2 89.873(8) 2 3
S2 Pt2 S2 174.59(18) 4 3
S2 Pt2 S2 174.60(18) 2 .
S2 Pt2 S2 89.873(8) 4 .
S2 Pt2 S2 89.872(8) 3 .
S2 Pt2 Pt1 92.70(9) 2 .
S2 Pt2 Pt1 92.70(9) 4 .
S2 Pt2 Pt1 92.70(9) 3 .
S2 Pt2 Pt1 92.70(9) . .
S2 Pt2 I2 87.30(9) 2 .
S2 Pt2 I2 87.30(9) 4 .
S2 Pt2 I2 87.30(9) 3 .
S2 Pt2 I2 87.30(9) . .
Pt1 Pt2 I2 180.0 . .
S4 Pt3 S4 89.996(4) 2 4
S4 Pt3 S4 89.996(4) 2 3
S4 Pt3 S4 179.1(4) 4 3
S4 Pt3 S4 179.1(4) 2 .
S4 Pt3 S4 89.996(4) 4 .
S4 Pt3 S4 89.996(4) 3 .
S4 Pt3 S3 22.0(3) 2 2
S4 Pt3 S3 68.5(3) 4 2
S4 Pt3 S3 111.4(3) 3 2
S4 Pt3 S3 157.8(3) . 2
S4 Pt3 S3 111.4(3) 2 4
S4 Pt3 S3 22.0(3) 4 4
S4 Pt3 S3 157.8(3) 3 4
S4 Pt3 S3 68.5(3) . 4
S3 Pt3 S3 89.58(4) 2 4
S4 Pt3 S3 68.5(3) 2 3
S4 Pt3 S3 157.8(3) 4 3
S4 Pt3 S3 22.0(3) 3 3
S4 Pt3 S3 111.4(3) . 3
S3 Pt3 S3 89.58(4) 2 3
S3 Pt3 S3 170.1(4) 4 3
S4 Pt3 S3 157.8(3) 2 .
S4 Pt3 S3 111.4(3) 4 .
S4 Pt3 S3 68.5(3) 3 .
S4 Pt3 S3 22.0(3) . .
S3 Pt3 S3 170.1(4) 2 .
S3 Pt3 S3 89.58(4) 4 .
S3 Pt3 S3 89.57(4) 3 .
S4 Pt3 Pt3 90.46(19) 2 9_556
S4 Pt3 Pt3 90.46(19) 4 9_556
S4 Pt3 Pt3 90.46(19) 3 9_556
S4 Pt3 Pt3 90.46(19) . 9_556
S3 Pt3 Pt3 94.9(2) 2 9_556
S3 Pt3 Pt3 94.9(2) 4 9_556
S3 Pt3 Pt3 94.9(2) 3 9_556
S3 Pt3 Pt3 94.9(2) . 9_556
S4 Pt3 I2 89.54(19) 2 .
S4 Pt3 I2 89.54(19) 4 .
S4 Pt3 I2 89.54(19) 3 .
S4 Pt3 I2 89.54(19) . .
S3 Pt3 I2 85.1(2) 2 .
S3 Pt3 I2 85.1(2) 4 .
S3 Pt3 I2 85.1(2) 3 .
S3 Pt3 I2 85.1(2) . .
Pt3 Pt3 I2 180.0 9_556 .
Pt1 I1 Pt1 180.0 9 .
Pt2 I2 Pt3 180.0 . .
C1 S1 Pt1 110.4(7) . .
C1 S2 Pt2 109.0(7) . .
S4 S3 C7 65.3(12) . .
S4 S3 Pt3 77.3(12) . .
C7 S3 Pt3 106.8(11) . .
S3 S4 C7 84.7(13) . .
S3 S4 Pt3 80.7(12) . .
C7 S4 Pt3 114.0(11) . .
C2 C1 S2 116.6(12) . .
C2 C1 S1 114.6(13) . .
S2 C1 S1 128.6(12) . .
C3 C2 C1 117(3) . .
C2 C3 C4 107(3) . .
C5 C4 C3 124(6) . .
C4 C5 C6 132(6) . .
C8 C7 S4 117.3(12) . .
C8 C7 S4 117.3(12) . 10_556
S4 C7 S4 114.8(19) . 10_556
C8 C7 S3 115.5(11) . 10_556
S4 C7 S3 127(2) . 10_556
C8 C7 S3 115.5(11) . .
S4 C7 S3 127(2) 10_556 .
S3 C7 S3 121.4(19) 10_556 .
C9 C8 C7 122(3) . .
C8 C9 C10 124(4) . .
C8 C9 C10 124(4) . 10_556
C10 C9 C10 46(3) . 10_556
C10 C10 C11 66.2(19) 10_556 .
C10 C10 C9 66.9(17) 10_556 .
C11 C10 C9 120(4) . .
C12 C11 C10 144(5) . 10_556
C12 C11 C10 144(5) . .
C10 C11 C10 48(4) 10_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 S1 2.291(5) 2
Pt1 S1 2.291(5) 3
Pt1 S1 2.291(5) 4
Pt1 S1 2.291(5) .
Pt1 Pt2 2.6709(13) .
Pt1 I1 2.9795(9) .
Pt2 S2 2.323(5) 2
Pt2 S2 2.323(5) 4
Pt2 S2 2.323(5) 3
Pt2 S2 2.323(5) .
Pt2 I2 2.9547(19) .
Pt3 S4 2.317(10) 2
Pt3 S4 2.317(10) 4
Pt3 S4 2.317(10) 3
Pt3 S4 2.317(10) .
Pt3 S3 2.344(13) 2
Pt3 S3 2.344(13) 4
Pt3 S3 2.344(13) 3
Pt3 S3 2.344(13) .
Pt3 Pt3 2.6864(18) 9_556
Pt3 I2 2.9701(19) .
I1 Pt1 2.9795(9) 9
S1 C1 1.679(15) .
S2 C1 1.658(17) .
S3 S4 0.888(12) .
S3 C7 1.772(17) .
S4 C7 1.616(18) .
C1 C2 1.48(3) .
C2 C3 1.36(4) .
C3 C4 1.73(6) .
C4 C5 1.21(6) .
C5 C6 1.45(5) .
C7 C8 1.53(3) .
C7 S4 1.616(18) 10_556
C7 S3 1.772(17) 10_556
C8 C9 1.28(5) .
C9 C10 1.53(5) .
C9 C10 1.53(5) 10_556
C10 C10 1.20(8) 10_556
C10 C11 1.48(6) .
C11 C12 1.16(6) .
C11 C10 1.48(6) 10_556
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
S1 Pt1 Pt2 S2 -21.9(2) 2 2
S1 Pt1 Pt2 S2 68.1(2) 3 2
S1 Pt1 Pt2 S2 -111.9(2) 4 2
S1 Pt1 Pt2 S2 158.1(2) . 2
S1 Pt1 Pt2 S2 68.1(2) 2 4
S1 Pt1 Pt2 S2 158.1(2) 3 4
S1 Pt1 Pt2 S2 -21.9(2) 4 4
S1 Pt1 Pt2 S2 -111.9(2) . 4
S1 Pt1 Pt2 S2 -111.9(2) 2 3
S1 Pt1 Pt2 S2 -21.9(2) 3 3
S1 Pt1 Pt2 S2 158.1(2) 4 3
S1 Pt1 Pt2 S2 68.1(2) . 3
S1 Pt1 Pt2 S2 158.1(2) 2 .
S1 Pt1 Pt2 S2 -111.9(2) 3 .
S1 Pt1 Pt2 S2 68.1(2) 4 .
S1 Pt1 Pt2 S2 -21.9(2) . .
S1 Pt1 S1 C1 112.7(8) 3 .
S1 Pt1 S1 C1 -72.1(8) 4 .
Pt2 Pt1 S1 C1 20.3(8) . .
I1 Pt1 S1 C1 -159.7(8) . .
S2 Pt2 S2 C1 114.8(8) 4 .
S2 Pt2 S2 C1 -70.6(8) 3 .
Pt1 Pt2 S2 C1 22.1(8) . .
I2 Pt2 S2 C1 -157.9(8) . .
S4 Pt3 S3 S4 -177.6(10) 2 .
S4 Pt3 S3 S4 -13.6(8) 4 .
S4 Pt3 S3 S4 167.4(11) 3 .
S3 Pt3 S3 S4 -16.0(11) 4 .
S3 Pt3 S3 S4 173.8(7) 3 .
Pt3 Pt3 S3 S4 78.9(9) 9_556 .
I2 Pt3 S3 S4 -101.1(9) . .
S4 Pt3 S3 C7 123.4(11) 2 .
S4 Pt3 S3 C7 -72.6(10) 4 .
S4 Pt3 S3 C7 108.4(11) 3 .
S4 Pt3 S3 C7 -59.0(11) . .
S3 Pt3 S3 C7 -75.0(10) 4 .
S3 Pt3 S3 C7 114.8(10) 3 .
Pt3 Pt3 S3 C7 19.9(10) 9_556 .
I2 Pt3 S3 C7 -160.1(10) . .
Pt3 S3 S4 C7 -115.4(11) . .
C7 S3 S4 Pt3 115.4(11) . .
S4 Pt3 S4 S3 167.4(8) 4 .
S4 Pt3 S4 S3 -11.7(11) 3 .
S3 Pt3 S4 S3 153.5(12) 2 .
S3 Pt3 S4 S3 162.7(11) 4 .
S3 Pt3 S4 S3 -6.7(8) 3 .
Pt3 Pt3 S4 S3 -102.1(9) 9_556 .
I2 Pt3 S4 S3 77.9(9) . .
S4 Pt3 S4 C7 -112.7(10) 4 .
S4 Pt3 S4 C7 68.3(11) 3 .
S3 Pt3 S4 C7 -126.6(11) 2 .
S3 Pt3 S4 C7 -117.3(11) 4 .
S3 Pt3 S4 C7 73.3(10) 3 .
S3 Pt3 S4 C7 79.9(13) . .
Pt3 Pt3 S4 C7 -22.2(10) 9_556 .
I2 Pt3 S4 C7 157.8(10) . .
Pt2 S2 C1 C2 162.3(15) . .
Pt2 S2 C1 S1 -12.6(18) . .
Pt1 S1 C1 C2 177.0(14) . .
Pt1 S1 C1 S2 -8.0(19) . .
S2 C1 C2 C3 -90(3) . .
S1 C1 C2 C3 85(3) . .
C1 C2 C3 C4 -173(2) . .
C2 C3 C4 C5 162(4) . .
C3 C4 C5 C6 172(3) . .
S3 S4 C7 C8 -94(2) . .
Pt3 S4 C7 C8 -171.6(16) . .
S3 S4 C7 S4 121.9(19) . 10_556
Pt3 S4 C7 S4 44.6(19) . 10_556
S3 S4 C7 S3 90(2) . 10_556
Pt3 S4 C7 S3 12(2) . 10_556
Pt3 S4 C7 S3 -77.4(12) . .
S4 S3 C7 C8 101(2) . .
Pt3 S3 C7 C8 168.0(17) . .
Pt3 S3 C7 S4 67.0(12) . .
S4 S3 C7 S4 -75(2) . 10_556
Pt3 S3 C7 S4 -8(2) . 10_556
S4 S3 C7 S3 -111(2) . 10_556
Pt3 S3 C7 S3 -44(2) . 10_556
S4 C7 C8 C9 108.5(16) . .
S4 C7 C8 C9 -108.5(16) 10_556 .
S3 C7 C8 C9 -75.1(15) 10_556 .
S3 C7 C8 C9 75.1(15) . .
C7 C8 C9 C10 28(3) . .
C7 C8 C9 C10 -28(3) . 10_556
C8 C9 C10 C10 -107(3) . 10_556
C8 C9 C10 C11 -147(3) . .
C10 C9 C10 C11 -41(5) 10_556 .
C10 C10 C11 C12 127(8) 10_556 .
C9 C10 C11 C12 168(6) . .
C9 C10 C11 C10 41(5) . 10_556
