Redox Potential Selection in a New Class of Dendrimers Containing Multiple Ferrocene Centers
Alvarez, Julio; Ren, Tong; Kaifer, Angel E.; Organometallics 20 (2001) 3543–; doi:10.1021/om0101792

data_4077317
_publ_section_title
;
 Redox Potential Selection in a New Class of Dendrimers Containing
 Multiple Ferrocene Centers
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              3543
_journal_paper_doi               10.1021/om0101792
_journal_volume                  20
_journal_year                    2001
_chemical_formula_sum            'C46 H48 Fe4 N2'
_chemical_formula_weight         852.26
_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                65.856(2)
_cell_angle_beta                 82.467(2)
_cell_angle_gamma                88.612(2)
_cell_formula_units_Z            1
_cell_length_a                   7.6010(8)
_cell_length_b                   10.8409(11)
_cell_length_c                   13.0416(14)
_cell_measurement_reflns_used    3495
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      3.01
_cell_volume                     971.66(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0129
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5135
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    1.498
_exptl_absorpt_correction_T_max  0.835
_exptl_absorpt_correction_T_min  0.622
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
  SADABS, Absorption corrections using Bruker CCD based on the method of
  Bob Blessing.  Acta Cryst. 1995, A51, 33
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             442
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.915
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3370
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.915
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0297
_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^)+(0.0429P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0718
_refine_ls_wR_factor_ref         0.0745
_reflns_number_gt                2579
_reflns_number_total             3370
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0101792.cif
_cod_data_source_block           ak04s
_cod_original_sg_symbol_H-M      P_-1
_cod_database_code               4077317