Supramolecular effects on the potential of redox units-nanoscaffolds internally functionalised with ferrocene units.
Schmittel, Michael; He, Bice; Kalsani, Venkateshwarlu; Bats, Jan W.; Organic & biomolecular chemistry 5 (2007) 2395–2403; doi:10.1039/b703633g

data_7151118
_publ_section_title
;
 Supramolecular effects on the potential of redox units-nanoscaffolds
 internally functionalised with ferrocene units.
;
_journal_issue                   15
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              2395
_journal_page_last               2403
_journal_paper_doi               10.1039/b703633g
_journal_volume                  5
_journal_year                    2007
_chemical_formula_moiety         'C100 H94 Fe2 N4 O2'
_chemical_formula_sum            'C100 H94 Fe2 N4 O2'
_chemical_formula_weight         1495.49
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.325(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   22.789(7)
_cell_length_b                   13.891(4)
_cell_length_c                   13.212(3)
_cell_measurement_reflns_used    103
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     4101(2)
_computing_cell_refinement       'SMART (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (siemens, 1995)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.906
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type  SIEMENS_SMART_1K_CCD
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2864
_diffrn_reflns_av_sigmaI/netI    0.4799
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24981
_diffrn_reflns_theta_full        26.30
_diffrn_reflns_theta_max         26.3
_diffrn_reflns_theta_min         1.73
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.406
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.459
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ' SADABS (Sheldrick, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             1580
_exptl_crystal_size_max          1.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       0.0016(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.877
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         7510
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      0.881
_refine_ls_R_factor_all          0.3733
_refine_ls_R_factor_gt           0.1149
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.09P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2201
_refine_ls_wR_factor_ref         0.3013
_reflns_number_gt                1745
_reflns_number_total             7531
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b703633g.txt
_cod_data_source_block           compound-5
_cod_original_cell_volume        4100.9(19)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7151118