Mixed-Valence State of Optically Active 1',1'''-Bis(2-phenylbutyl)-1,1''-biferrocenium Pentaiodide: Effects of Cation Symmetry and Intermolecular Interaction on Trapped-/Detrapped-Valence States
Takashi Oda; Satoru Nakashima; Tsutomu Okuda; Inorganic Chemistry 42 (2003) 5376–5383; doi:10.1021/ic0343455

data_4314093
_publ_contact_author_email       snaka@hiroshima-u.ac.jp
_publ_contact_author_fax         81-824-24-0700
_publ_contact_author_name        'Satoru Nakashima'
_publ_contact_author_phone       81-824-24-6291
_publ_section_title
;
 Mixed-Valence State of Optically Active
 1',1'''-Bis(2-phenylbutyl)-1,1''-biferrocenium Pentaiodide: Effects of
 Cation Symmetry and Intermolecular Interaction on
 Trapped-/Detrapped-Valence States
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5376
_journal_page_last               5383
_journal_paper_doi               10.1021/ic0343455
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C40 H42 Fe2 I5 '
_chemical_formula_sum            'C40 H42 Fe2 I5'
_chemical_formula_weight         1268.99
_chemical_name_systematic
;
Racemic Modification of  1',1'''-Bis(2-phenylbutyl)-1,1''-
biferrocenium pentaiodide
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 110.378(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.0390(6)
_cell_length_b                   10.9330(6)
_cell_length_c                   16.8560(10)
_cell_measurement_reflns_used    26290
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      1.86
_cell_volume                     2079.8(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & minor, 1997)'
_computing_data_collection       'DIP Xpress (Mac Science 1996-2000)'
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  'CrystalStructure Ver. 2.00'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.9191
_diffrn_measured_fraction_theta_max 0.9191
_diffrn_measurement_device_type  'MacSience DIP2030'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            4825
_diffrn_reflns_theta_full        27.93
_diffrn_reflns_theta_max         27.93
_exptl_absorpt_coefficient_mu    4.436
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.026
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.62
_refine_diff_density_min         -1.85
_refine_ls_extinction_coef       51.0(14)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   5.721
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     465
_refine_ls_number_reflns         3810
_refine_ls_R_factor_gt           0.0790
_refine_ls_shift/su_max          1.1910
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(Fo)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0860
_reflns_number_gt                3810
_reflns_number_total             4824
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic0343455si20030331_092034_4.cif
_cod_data_source_block           '_Template_texray.inf'
_cod_original_formula_sum        'C40 H42 Fe2 I5 '
_cod_database_code               4314093