Mixed Charge-Ordering State of MMX-Type Quasi-One-Dimensional Iodide-Bridged Platinum Complexes with Binary Countercations
Hiroaki Iguchi; Shinya Takaishi; Takashi Kajiwara; Hitoshi Miyasaka; Masahiro Yamashita; Hiroyuki Matsuzaki; Hiroshi Okamoto; Journal of the American Chemical Society 130 (2008) 17668–17669; doi:10.1021/ja807901p

data_4108962
_publ_section_title
;
 Mixed Charge-Ordering State of MMX-Type Quasi-One-Dimensional
 Iodide-Bridged Platinum Complexes with Binary Countercations
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17668
_journal_page_last               17669
_journal_paper_doi               10.1021/ja807901p
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C4 H30 I K2 N2 O24 P8 Pt2'
_chemical_formula_weight         1333.34
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           104
_symmetry_space_group_name_Hall  'P 4 -2n'
_symmetry_space_group_name_H-M   'P 4 n c'
_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                   13.4130(16)
_cell_length_b                   13.4130(16)
_cell_length_c                   17.257(3)
_cell_measurement_temperature    100(2)
_cell_volume                     3104.7(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29282
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    10.770
_exptl_absorpt_correction_T_max  0.430546
_exptl_absorpt_correction_T_min  0.343422
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.853
_exptl_crystal_F_000             2508
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.981
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.229
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.393(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3584
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0233
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0249P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0560
_refine_ls_wR_factor_ref         0.0577
_reflns_number_gt                2947
_reflns_number_total             3584
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja807901p_si_001.cif
_cod_data_source_block           2_menc3
_cod_database_code               4108962