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_7015350
_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         'C27 H23 Fe N O4'
_chemical_formula_sum            'C27 H23 Fe N O4'
_chemical_formula_weight         481.31
_chemical_melting_point          406
_chemical_name_common
;
1'-(fluorenylmethoxycarbonylamino)-ferrocene-1-carboxylic acid methyl ester
;
_chemical_name_systematic
;
1'-(fluorenylmethoxycarbonylamino)-ferrocene-1-carboxylic acid methyl ester
;
_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                82.6840(10)
_cell_angle_beta                 74.9570(10)
_cell_angle_gamma                66.8760(10)
_cell_formula_units_Z            4
_cell_length_a                   10.5978(5)
_cell_length_b                   13.1099(6)
_cell_length_c                   17.8502(8)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.98
_cell_measurement_theta_min      2.36
_cell_volume                     2201.72(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0568
_diffrn_reflns_av_sigmaI/netI    0.0654
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25637
_diffrn_reflns_theta_full        27.98
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    0.720
_exptl_absorpt_correction_T_max  1.15637
_exptl_absorpt_correction_T_min  0.88270
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   MULABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.900
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         10561
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.900
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0361
_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^)+(0.0375P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0881
_reflns_number_gt                6887
_reflns_number_total             10561
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01528h.txt
_cod_data_source_block           ds17
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7015350