Controlling the Electronic States and Physical Properties of MMX-Type Diplatinum-Iodide Chain Complexes via Binary Countercations
Hiroaki Iguchi; Shinya Takaishi; Brian K. Breedlove; Masahiro Yamashita; Hiroyuki Matsuzaki; Hiroshi Okamoto; Inorganic Chemistry 51 (2012) 9967–9977; doi:10.1021/ic301469u

data_4330400
_publ_section_title
;
 Controlling the Electronic States and Physical Properties of MMX-Type
 Diplatinum-Iodide Chain Complexes via Binary Countercations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9967
_journal_page_last               9977
_journal_paper_doi               10.1021/ic301469u
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C4 H28 I K2 N2 O24 P8 Pt2'
_chemical_formula_weight         1331.32
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           65
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2 2'
_symmetry_space_group_name_H-M   'C m m m'
_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                   12.164(2)
_cell_length_b                   15.175(3)
_cell_length_c                   8.6247(15)
_cell_measurement_temperature    293(2)
_cell_volume                     1592.0(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART 1000'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART 1000'
_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  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5882
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    10.501
_exptl_absorpt_correction_T_max  0.403408
_exptl_absorpt_correction_T_min  0.313406
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, (Bruker)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.777
_exptl_crystal_description       prism
_exptl_crystal_F_000             1250
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         1060
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.0158
_refine_ls_R_factor_gt           0.0152
_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          0.0384
_refine_ls_wR_factor_ref         0.0385
_reflns_number_gt                1025
_reflns_number_total             1060
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301469u_si_001_02.cif
_cod_data_source_block           K5_4H2O
_cod_database_code               4330400