Solvent effects on the redox properties of ferrocenoyl-dipeptides
Baker, Murray V.; Kraatz, Heinz-Bernhard; Wilson Quail, J.; New Journal of Chemistry 25 (2001) 427–; doi:10.1039/b005125j

data_7051018
_publ_section_title
;
 Solvent effects on the redox properties of ferrocenoyl-dipeptides
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              427
_journal_paper_doi               10.1039/b005125j
_journal_volume                  25
_journal_year                    2001
_chemical_formula_moiety         'C15 H15 Fe N O5, O0.334 H0.668'
_chemical_formula_sum            'C15 H15.668 Fe N O5.334'
_chemical_formula_weight         351.15
_chemical_name_common            'ferroceneylaspartic acid'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_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                 109.20(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.455(3)
_cell_length_b                   10.0294(13)
_cell_length_c                   10.568(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      21.15
_cell_measurement_theta_min      10.57
_cell_volume                     746.2(5)
_computing_cell_refinement
'Enraf-Nonius Cad-4 Express (Enraf-Nonius, 1992)'
_computing_data_collection
'Enraf-Nonius Cad-4 Express (Enraf-Nonius, 1992)'
_computing_data_reduction
'XTAL_DIFDAT_SORTRF_ADDREF (Hall et al., 1997)'
_computing_molecular_graphics    'XTAL (Hall et al., 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'XTAL (Hall et al., 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       'omega scan b/P/b'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4589
_diffrn_reflns_theta_full        30.36
_diffrn_reflns_theta_max         30.36
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  14400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.036
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.85760
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'North et al., 1968'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             363
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .03
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.203
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.001(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2384
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0216
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0304P)^2^+0.1076P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0544
_refine_ls_wR_factor_ref         0.0565
_reflns_number_gt                2152
_reflns_number_total             2384
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b005125j.txt
_cod_data_source_block           fc
_cod_original_sg_symbol_Hall     p_2yb
_cod_original_sg_symbol_H-M      p_1_21_1
_cod_database_code               7051018