Is ferrocene more aromatic than benzene?
Laskoski, Matthew; Steffen, Winfried; Smith, Mark D.; Bunz, Uwe H. F.; Chemical Communications  (2001) 691–; doi:10.1039/b009696m

data_7114966
_publ_section_title
;
 Is ferrocene more aromatic than benzene?
;
_journal_issue                   8
_journal_name_full               'Chemical Communications'
_journal_page_first              691
_journal_paper_doi               10.1039/b009696m
_journal_year                    2001
_chemical_formula_sum            'C35.5 H27 Cl3 Fe O4'
_chemical_formula_weight         679.77
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.1350(10)
_cell_angle_beta                 79.5180(10)
_cell_angle_gamma                74.5570(10)
_cell_formula_units_Z            4
_cell_length_a                   11.7194(8)
_cell_length_b                   16.5664(11)
_cell_length_c                   17.0129(12)
_cell_measurement_reflns_used    9589
_cell_measurement_temperature    211(2)
_cell_measurement_theta_max      25.047
_cell_measurement_theta_min      2.335
_cell_volume                     3096.3(4)
_computing_cell_refinement       'SAINT+ NT V6.02a (Bruker, 1998)'
_computing_data_collection       'SMART NT V5.619 (Bruker, 2000)'
_computing_data_reduction        'SAINT+ NT V6.02a'
_computing_molecular_graphics    'SHELXTL V5.1 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL V5.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      211(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega 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  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0660
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21689
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.29
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.785
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_exptl_absorpt_correction_T_min  0.8343
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1396
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.18
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_refine_diff_density_max         0.810
_refine_diff_density_min         -1.546
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     792
_refine_ls_number_reflns         10912
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0613
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1184P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1785
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b009696m.txt
_cod_data_source_block           fmthlt1s
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C35.50 H27 Cl3 Fe O4'
_cod_database_code               7114966