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_4314090
_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
;
1'-((R)-2-phenylbutyl)-1'''-((S)-2-phenylbutyl)-1,1''-
biferrocenium pentaiodide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 110.8190(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.0410(2)
_cell_length_b                   10.9440(3)
_cell_length_c                   16.7840(4)
_cell_measurement_reflns_used    25610
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      3.51
_cell_volume                     2067.33(8)
_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 0.9260
_diffrn_measured_fraction_theta_max 0.9260
_diffrn_measurement_device_type  'MacScience 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            4826
_diffrn_reflns_theta_full        27.91
_diffrn_reflns_theta_max         27.91
_exptl_absorpt_coefficient_mu    4.462
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            column
_exptl_crystal_density_diffrn    2.038
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       black
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.10
_refine_diff_density_max         9.90
_refine_diff_density_min         -4.69
_refine_ls_extinction_coef       81.1(13)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   8.729
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     236
_refine_ls_number_reflns         4273
_refine_ls_R_factor_gt           0.0700
_refine_ls_shift/su_max          0.0030
_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         0.0880
_reflns_number_gt                4273
_reflns_number_total             4826
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic0343455si20030331_092034_1.cif
_cod_data_source_block           '_Template_texray.inf'
_cod_original_formula_sum        'C40 H42 Fe2 I5 '
_cod_database_code               4314090