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_4081656
_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         'C60 H46 Fe2 N4'
_chemical_formula_sum            'C60 H46 Fe2 N4'
_chemical_formula_weight         934.71
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.704(3)
_cell_angle_beta                 87.070(3)
_cell_angle_gamma                79.227(3)
_cell_formula_units_Z            2
_cell_length_a                   7.2632(3)
_cell_length_b                   15.1417(6)
_cell_length_c                   20.8123(8)
_cell_measurement_reflns_used    5833
_cell_measurement_temperature    115(2)
_cell_measurement_theta_max      62.8379
_cell_measurement_theta_min      3.0463
_cell_volume                     2188.19(15)
_computing_cell_refinement
;
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
;
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
;
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, 1990)'
_diffrn_ambient_temperature      115(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12059
_diffrn_reflns_theta_full        62.93
_diffrn_reflns_theta_max         62.93
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  10
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    5.677
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60718
_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            yellow
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         6903
_refine_ls_number_restraints     103
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0799P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1199
_reflns_number_gt                4905
_reflns_number_total             6903
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om4007533_si_002.cif
_cod_data_source_block           kurze1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4081656