Counterion-Dependent Valence Tautomerization of Ferrocenyl-Conjugated Pyrylium Salts
Mio Kondo; Maai Uchikawa; Kosuke Namiki; Wen-Wei Zhang; Shoko Kume; Eiji Nishibori; Hiroyuki Suwa; Shinobu Aoyagi; Makoto Sakata; Masaki Murata; Yoshio Kobayashi; Hiroshi Nishihara; Journal of the American Chemical Society 131 (2009) 12112–12124; doi:10.1021/ja900393e

data_4104921
_publ_contact_author_address
;
Department of Chemistry
University of Tokyo
7-3-1 Hongo, Bunkyo-ku,
Tokyo  Japan
;
_publ_contact_author_email       nisihara@chem.s.u-tokyo.ac.jp
_publ_contact_author_fax         '+81 3 5841 4346'
_publ_contact_author_name        'Hiroshi Nishihara'
_publ_contact_author_phone       '+81 3 5841 8063'
_publ_section_title
;
 Counterion-Dependent Valence Tautomerization of Ferrocenyl-Conjugated
 Pyrylium Salts
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12112
_journal_page_last               12124
_journal_paper_doi               10.1021/ja900393e
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C26 H17 Fe O2, C2 F6 N O4 S2 '
_chemical_formula_sum            'C28 H17 F6 Fe N O6 S2'
_chemical_formula_weight         697.40
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2006-01-12
_audit_creation_method           'by CrystalStructure 3.7.0'
_cell_angle_alpha                90.0000
_cell_angle_beta                 101.1257(11)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   11.535(3)
_cell_length_b                   10.241(3)
_cell_length_c                   23.567(7)
_cell_measurement_reflns_used    5915
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2731.6(13)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            21193
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.792
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_description       chip
_exptl_crystal_F_000             1408.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     398
_refine_ls_number_reflns         6234
_refine_ls_R_factor_gt           0.0609
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0599P)^2^+1.5994P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1498
_reflns_number_gt                4363
_reflns_number_total             6234
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja900393e_si_002.cif
_cod_data_source_block           '__1-FcAqHTFSI-rt'
_cod_original_cell_volume        2731.5(13)
_cod_original_formula_sum        'C28 H17 F6 Fe N O6 S2 '
_cod_database_code               4104921