Interaction of Ferrocenoyl-Dipeptides with 3-Aminopyrazole Derivatives: β-Sheet Models? A Synthetic, Spectroscopic, Structural, and Electrochemical Study
Pete Saweczko; Gary D. Enright; Heinz-Bernhard Kraatz; Inorganic Chemistry 40 (2001) 4409–4419; doi:10.1021/ic010145m

data_4320072
_publ_section_title
;
 Interaction of Ferrocenoyl-Dipeptides with 3-Aminopyrazole Derivatives:
 \b-Sheet Models? A Synthetic, Spectroscopic, Structural, and
 Electrochemical Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4409
_journal_page_last               4419
_journal_paper_doi               10.1021/ic010145m
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C35 H42 Fe2 N4 O8.5'
_chemical_formula_weight         766.43
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 91.7180(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   47.192(3)
_cell_length_b                   8.5076(5)
_cell_length_c                   17.3694(10)
_cell_measurement_temperature    293(2)
_cell_volume                     6970.5(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_max       63
_diffrn_reflns_limit_h_min       -63
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37766
_diffrn_reflns_theta_full        28.76
_diffrn_reflns_theta_max         28.76
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.891
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3200
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         9027
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.932
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.072
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0395P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0758
_reflns_number_gt                6157
_reflns_number_total             9027
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010145m.cif
_cod_data_source_block           Compound7(Fc-Gly2-OEt)
_cod_original_formula_sum        'C35 H42 Fe2 N4 O8.50'
_cod_database_code               4320072