Dynamical valence fluctuation at the charge-density-wave phase boundary in iodide-bridged Pt compound [Pt(chxn)2I]I2.
Takaishi, Shinya; Kawakami, Daisuke; Yamashita, Masahiro; Sasaki, Mari; Kajiwara, Takashi; Miyasaka, Hitoshi; Sugiura, Ken-Ichi; Wakabayashi, Yusuke; Sawa, Hiroshi; Matsuzaki, Hiroyuki; Kishida, Hideo; Okamoto, Hiroshi; Watanabe, Harutaka; Tanaka, Hisaaki; Marumoto, Kazuhiro; Ito, Hiroshi; Kuroda, Shin-Ichi; Journal of the American Chemical Society 128 (2006) 6420–6425; doi:10.1021/ja060193b

data_4101476
_publ_section_title
;
 Dynamical valence fluctuation at the charge-density-wave phase
 boundary in iodide-bridged Pt compound [Pt(chxn)2I]I2.
;
_journal_issue                   19
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6420
_journal_page_last               6425
_journal_paper_doi               10.1021/ja060193b
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C12 H28 I3 N4 Pt'
_chemical_formula_weight         804.17
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           23
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 2'
_symmetry_space_group_name_H-M   'I 2 2 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                   23.443(7)
_cell_length_b                   5.6718(16)
_cell_length_c                   7.288(2)
_cell_measurement_temperature    93(2)
_cell_volume                     969.0(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.871
_diffrn_measured_fraction_theta_max 0.871
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4107
_diffrn_reflns_theta_full        30.84
_diffrn_reflns_theta_max         30.84
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    12.017
_exptl_absorpt_correction_T_max  0.1973
_exptl_absorpt_correction_T_min  0.1973
_exptl_crystal_density_diffrn    2.756
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             730
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         5.333
_refine_diff_density_min         -1.808
_refine_diff_density_rms         0.213
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.06(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.201
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     50
_refine_ls_number_reflns         1282
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.201
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0219
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0096P)^2^+1.3485P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0435
_refine_ls_wR_factor_ref         0.0454
_reflns_number_gt                1207
_reflns_number_total             1282
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja060193bsi20060110_100628.cif
_cod_data_source_block           ptchxni
_cod_original_sg_symbol_H-M      I222
_cod_database_code               4101476