Topological Effects on Intramolecular Electron Transfer via Quantum Interference
Cendrine Patoux; Christophe Coudret; Jean-Pierre Launay; Christian Joachim; André Gourdon; Inorganic Chemistry 36 (1997) 5037–5049; doi:10.1021/ic970013m

data_4323634
_publ_contact_author
;
 J.P. Launay, CEMES, BP4347, 29 Rue J. Marvig, 31055, Toulouse (Fr)             
            
;
_publ_contact_author_email       ' launay@cemes.fr '
_publ_contact_author_fax         ' (33) 5 62 25 79 99 '
_publ_contact_author_phone       ' (33) 5 62 25 78 32 '
_publ_section_title
;
 Topological Effects on Intramolecular Electron Transfer via Quantum
 Interference
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5037
_journal_page_last               5049
_journal_paper_doi               10.1021/ic970013m
_journal_volume                  36
_journal_year                    1997
_chemical_formula_moiety         ' C26 H22 Fe2 '
_chemical_formula_sum            'C26 H22 Fe2'
_chemical_formula_weight         446.16
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2bc 2ac'
_symmetry_space_group_name_H-M   'P c a b'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             97-O5-20
_audit_creation_method           CRYSTALS
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   9.426(1)
_cell_length_b                   9.909(1)
_cell_length_c                   41.875(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    24
_cell_measurement_theta_max      16
_cell_measurement_theta_min      12
_cell_volume                     3911.2(6)
_computing_cell_refinement       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_reduction
;
RC93 (Watkin, D.J., Prout, C.K., Lilley, P.M.deQ. 1994)
;
_computing_molecular_graphics
;
 CAMERON (Watkin, Prout & Pearce,  1996)
;
_computing_publication_material
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_refinement
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_ambient_temperature      24
_diffrn_measurement_device       '  Enraf-nonius CAD4 '
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5635
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        6.29
_diffrn_standards_interval_time  3600
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.49
_exptl_absorpt_correction_type   refdelf
_exptl_crystal_colour            ' orange '
_exptl_crystal_density_diffrn    1.52
_exptl_crystal_description       'losange '
_exptl_crystal_F_000             1844.90
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_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.63
_refine_diff_density_min         -0.70
_refine_ls_extinction_coef       33.8(117)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_obs   0.9716
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_R_factor_obs          0.0594
_refine_ls_shift/esd_max         0.007073
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Chebychev polynomial (Carruthers & Watkin, 1979)
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0517
_reflns_limit_h_max              11
_reflns_limit_h_min              0
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              49
_reflns_limit_l_min              0
_reflns_number_observed          1409
_reflns_number_total             3421
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            ic970013m_1.cif
_cod_data_source_block           IC970013M_cif
_cod_original_cell_volume        3911(1)
_cod_original_sg_symbol_H-M      'P c a b '
_cod_original_formula_sum        ' C26 H22 Fe2 '
_cod_database_code               4323634