Electrochemical and Surface Study of Ferrocenoyl Oligopeptides
Bediako-Amoa, Irene; Sutherland, Todd C.; Li, Chen-Zhong; Silerova, Roberta; Kraatz, Heinz-Bernhard; The Journal of Physical Chemistry B 108 (2004) 704–; doi:10.1021/jp0368785

data_1506821
_publ_section_title
;
 Electrochemical and Surface Study of Ferrocenoyl Oligopeptides
;
_journal_issue                   2
_journal_name_full               'The Journal of Physical Chemistry B'
_journal_page_first              704
_journal_paper_doi               10.1021/jp0368785
_journal_volume                  108
_journal_year                    2004
_chemical_formula_sum            'C36 H43 Fe2 N6 O4 S2'
_chemical_formula_weight         799.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 98.624(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8218(10)
_cell_length_b                   17.0636(15)
_cell_length_c                   18.9362(16)
_cell_measurement_temperature    193(2)
_cell_volume                     3776.7(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0668
_diffrn_reflns_av_sigmaI/netI    0.1362
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21278
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    0.925
_exptl_absorpt_correction_T_max  0.9639
_exptl_absorpt_correction_T_min  0.7625
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1668
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.215
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     905
_refine_ls_number_reflns         14136
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1244
_refine_ls_R_factor_gt           0.0839
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0845P)^2^+6.4461P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1855
_refine_ls_wR_factor_ref         0.2056
_reflns_number_gt                9668
_reflns_number_total             14136
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp0368785si20031107_113831.cif
_cod_data_source_block           sas0220
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               1506821