Simultaneous ejection of six electrons at a constant potential by hexakis(4-ferrocenylphenyl)benzene.
Chebny, Vincent J.; Dhar, Dwairath; Lindeman, Sergey V.; Rathore, Rajendra; Organic letters 8 (2006) 5041–5044; doi:10.1021/ol061904d

data_1506216
_publ_section_title
;
 Simultaneous ejection of six electrons at a constant potential by
 hexakis(4-ferrocenylphenyl)benzene.
;
_journal_issue                   22
_journal_name_full               'Organic letters'
_journal_page_first              5041
_journal_page_last               5044
_journal_paper_doi               10.1021/ol061904d
_journal_volume                  8
_journal_year                    2006
_chemical_formula_sum            'C117 H105 Fe6 O3'
_chemical_formula_weight         1894.11
_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                98.401(5)
_cell_angle_beta                 100.779(5)
_cell_angle_gamma                115.219(4)
_cell_formula_units_Z            4
_cell_length_a                   20.190(5)
_cell_length_b                   21.348(5)
_cell_length_c                   24.339(9)
_cell_measurement_reflns_used    7424
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_cell_volume                     9017(5)
_computing_cell_refinement       'SAINT v7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 v2.0-2 (Bruker, 2005)'
_computing_data_reduction        'SADABS-2004/1 (Bruker, 2005)'
_computing_molecular_graphics    'XP v5.1 (Bruker, 1998)'
_computing_publication_material  'XCIF v6.12 (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 v.97-2 (Sheldrick, 1993-1997)'
_computing_structure_solution    'XS/SHELXTL v6.12 (Bruker, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX2 CCD detector'
_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  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0557
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            106991
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    0.996
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3948
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_refine_diff_density_max         6.245
_refine_diff_density_min         -2.230
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2318
_refine_ls_number_reflns         36677
_refine_ls_number_restraints     202
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0653
_refine_ls_shift/su_max          0.057
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0946P)^2^+9.6296P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1693
_refine_ls_wR_factor_ref         0.1838
_reflns_number_gt                25690
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol061904dsi20060801_041023.cif
_cod_data_source_block           raj1e
_cod_original_cell_volume        9018(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1506216