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_4325036
_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         '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       \w
_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/[\s^2^(Fo^2^)+(0.1013P)^2^+60.8138P] where P=(Fo^2^+2Fc^2^)/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