Ferrocenes Bridged by Ethylenediamino Thiophene: Varying Charge Transfer Properties in a Series of 3,4-Di-N-substituted 2,5-Diferrocenyl Thiophenes
Speck, J. Matthäus; Korb, Marcus; Schade, Alexander; Spange, Stefan; Lang, Heinrich; Organometallics 34 (2015) 3788–; doi:10.1021/acs.organomet.5b00450

data_4087640
_publ_section_title
;
 Ferrocenes Bridged by Ethylenediamino Thiophene: Varying Charge Transfer
 Properties in a Series of 3,4-Di-N-substituted 2,5-Diferrocenyl
 Thiophenes
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              3788
_journal_paper_doi               10.1021/acs.organomet.5b00450
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C28 H28 Fe2 N2 S'
_chemical_formula_sum            'C28 H28 Fe2 N2 S'
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
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_diffrn_ambient_temperature      110.00(14)
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_diffrn_measured_fraction_theta_max 0.992
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_diffrn_standards_decay_%        0
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.622
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_exptl_crystal_size_mid          0.25
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_refine_diff_density_min         -0.196
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_refine_ls_abs_structure_details
;
 Flack x determined using 727 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
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_refine_ls_abs_structure_Flack   -0.024(12)
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         1775
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_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0224
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0262P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0494
_refine_ls_wR_factor_ref         0.0498
_reflns_Friedel_coverage         0.766
_reflns_Friedel_fraction_full    0.838
_reflns_Friedel_fraction_max     0.838
_reflns_number_gt                1725
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00450_si_002.cif
_cod_data_source_block           JMS-135
_cod_database_code               4087640
_shelxl_version_number           2013-4
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_shelx_hkl_checksum              64158