Redox-responsive organometallic foldamers from ferrocene amino acid: solid-phase synthesis, secondary structure and mixed-valence properties.
Siebler, Daniel; Förster, Christoph; Heinze, Katja; Dalton transactions (Cambridge, England : 2003) 40 (2011) 3558–3575; doi:10.1039/c0dt01528h

data_7015349
_publ_section_title
;
 Redox-responsive organometallic foldamers from ferrocene amino acid:
 solid-phase synthesis, secondary structure and mixed-valence
 properties.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3558
_journal_page_last               3575
_journal_paper_doi               10.1039/c0dt01528h
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C28 H30 Fe2 N2 O5'
_chemical_formula_sum            'C28 H30 Fe2 N2 O5'
_chemical_formula_weight         586.24
_chemical_melting_point          443
_chemical_name_common            Boc-Fca2-OMe
_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                 105.010(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.656(3)
_cell_length_b                   19.486(4)
_cell_length_c                   11.051(3)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      2.49
_cell_volume                     2424.4(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.3190
_diffrn_reflns_av_sigmaI/netI    0.5355
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20545
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    1.241
_exptl_absorpt_correction_T_max  1.07964
_exptl_absorpt_correction_T_min  0.95015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   MULABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.622
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5818
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.622
_refine_ls_R_factor_all          0.2516
_refine_ls_R_factor_gt           0.0506
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.1091
_reflns_number_gt                1525
_reflns_number_total             5818
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01528h.txt
_cod_data_source_block           ds4a
_cod_original_cell_volume        2424.3(9)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7015349