On the Nature of the Multiple Ground States of the MMX Mixed-Valence Chain Compound, [PtII/III2(n-PenCS2)4I]\ιnfty
Minoru Mitsumi; Takami Yamashita; Yuko Aiga; Koshiro Toriumi; Hiroshi Kitagawa; Tadaoki Mitani; Mohamedally Kurmoo; Inorganic Chemistry 50 (2011) 4368–4377; doi:10.1021/ic102461z

data_4325038
_publ_section_title
;
 On the Nature of the Multiple Ground States of the MMX Mixed-Valence
 Chain Compound, [PtII/III2(n-PenCS2)4I]\\infty
;
_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         'C20 H36 I Pt2 S8'
_chemical_formula_sum            'C20 H36 I Pt2 S8'
_chemical_formula_weight         1050.05
_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            2
_cell_length_a                   13.6271(15)
_cell_length_b                   13.6271(15)
_cell_length_c                   8.6043(13)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    350(1)
_cell_measurement_theta_max      14.949
_cell_measurement_theta_min      12.717
_cell_volume                     1597.8(3)
_computing_cell_refinement       'CAD-4 EXPRESS (Enraf-Nonius, 1993)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1993)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_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      350(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Enraf Nonius CAD4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2549
_diffrn_reflns_theta_full        29.96
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.244
_exptl_absorpt_correction_T_max  0.2873
_exptl_absorpt_correction_T_min  0.2184
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.183
_exptl_crystal_description       prism
_exptl_crystal_F_000             986
_exptl_crystal_size_max          0.274
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.147
_refine_diff_density_max         0.443
_refine_diff_density_min         -1.795
_refine_diff_density_rms         0.170
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         1231
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0244
_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/[\s^2^(Fo^2^)+(0.0242P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0550
_refine_ls_wR_factor_ref         0.0572
_reflns_number_gt                1061
_reflns_number_total             1231
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102461z_si_002_3.cif
_cod_data_source_block           Pt2(n-BuCS2)4I_350K_HTphase
_cod_database_code               4325038