Influence of Electron Delocalization in Heterocyclic Core Systems on the Electrochemical Communication in 2,5-Di- and 2,3,4,5-Tetraferrocenyl Thiophenes, Furans, and Pyrroles
Alexander Hildebrandt; Dieter Schaarschmidt; Ron Claus; Heinrich Lang; Inorganic Chemistry 50 (2011) 10623–10632; doi:10.1021/ic200926z

data_4326591
_publ_section_title
;
 Influence of Electron Delocalization in Heterocyclic Core Systems on the
 Electrochemical Communication in 2,5-Di- and 2,3,4,5-Tetraferrocenyl
 Thiophenes, Furans, and Pyrroles
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10623
_journal_page_last               10632
_journal_paper_doi               10.1021/ic200926z
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C45 H36 Fe4 N, 2(C H Cl3)'
_chemical_formula_sum            'C47 H38 Cl6 Fe4 N'
_chemical_formula_weight         1052.88
_chemical_name_systematic
;
 ?
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_cell_measurement_theta_max      28.9425
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.64 (release 22-03-2010 CrysAlis171 .NET)
(compiled Mar 22 2010,13:57:49)
;
_computing_data_collection
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.64 (release 22-03-2010 CrysAlis171 .NET)
(compiled Mar 22 2010,13:57:49)
;
_computing_data_reduction
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.64 (release 22-03-2010 CrysAlis171 .NET)
(compiled Mar 22 2010,13:57:49)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
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_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
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_diffrn_measurement_method       '\w scans'
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;    
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.64 (release 22-03-2010 CrysAlis171 .NET)
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empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            red
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_exptl_crystal_size_max          0.38
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_refine_diff_density_max         0.568
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_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.020(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
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_refine_ls_number_reflns         6842
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_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0474P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0751
_reflns_number_gt                6261
_reflns_number_total             6842
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200926z_si_001_2.cif
_cod_data_source_block           exp_098
_cod_original_sg_symbol_Hall     'A 2 -2ac'
_cod_database_code               4326591