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_4326590
_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         'C24 H20 Fe2 O'
_chemical_formula_sum            'C24 H20 Fe2 O'
_chemical_formula_weight         436.10
_chemical_name_systematic
;
 ?
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_space_group_IT_number           62
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.21450(10)
_cell_length_b                   22.6539(4)
_cell_length_c                   9.8332(2)
_cell_measurement_reflns_used    10554
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.2543
_cell_measurement_theta_min      3.0572
_cell_volume                     1829.86(5)
_computing_cell_refinement
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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)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Oxford Gemini S'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16550
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.23
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  10
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.596
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73351
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.64 (release 22-03-2010 CrysAlis171 .NET)
(compiled Mar 22 2010,13:57:49)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         1829
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0206
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0327P)^2^+0.2836P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0531
_refine_ls_wR_factor_ref         0.0539
_reflns_number_gt                1628
_reflns_number_total             1829
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200926z_si_001_1.cif
_cod_data_source_block           exp_099
_cod_database_code               4326590