Molecular Wires using (Oligo)pyrroles as Connecting Units: An Electron Transfer Study
Pfaff, Ulrike; Hildebrandt, Alexander; Schaarschmidt, Dieter; Rüffer, Tobias; Low, Paul J.; Lang, Heinrich; Organometallics 32 (2013) 6106–; doi:10.1021/om4007533

data_4081654
_publ_section_title
;
 Molecular Wires using (Oligo)pyrroles as Connecting Units: An Electron
 Transfer Study
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              6106
_journal_paper_doi               10.1021/om4007533
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C40 H32 Fe2 N2'
_chemical_formula_sum            'C40 H32 Fe2 N2'
_chemical_formula_weight         652.38
_chemical_name_systematic
;
 ?
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_space_group_IT_number           2
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                112.931(3)
_cell_angle_beta                 105.841(3)
_cell_angle_gamma                97.547(3)
_cell_formula_units_Z            4
_cell_length_a                   12.8550(5)
_cell_length_b                   16.1262(4)
_cell_length_c                   16.9337(6)
_cell_measurement_reflns_used    10010
_cell_measurement_temperature    110
_cell_measurement_theta_max      29.0634
_cell_measurement_theta_min      2.8961
_cell_volume                     2996.2(2)
_computing_cell_refinement
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET)
(compiled Aug 27 2009,17:19:36)
;
_computing_data_collection
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET)
(compiled Aug 27 2009,17:19:36)
;
_computing_data_reduction
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET)
(compiled Aug 27 2009,17:19:36)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0819
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27603
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.90
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  10
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.001
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94167
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET)
(compiled Aug 27 2009,17:19:36)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.768
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.859
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     845
_refine_ls_number_reflns         11692
_refine_ls_number_restraints     133
_refine_ls_restrained_S_all      0.854
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0401P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0813
_reflns_number_gt                7309
_reflns_number_total             11692
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om4007533_si_002.cif
_cod_data_source_block           exp_123
_cod_original_cell_volume        2996.19(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4081654