Chiral Ferrocene Amines Derived from Amino Acids and Peptides: Synthesis, Solution and X-ray Crystal Structures and Electrochemical Investigations
Alexandra Hess; Jan Sehnert; Thomas Weyhermüller; Nils Metzler-Nolte; Inorganic Chemistry 39 (2000) 5437–5443; doi:10.1021/ic000089+

data_4327610
_publ_section_title
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 Chiral Ferrocene Amines Derived from Amino Acids and Peptides: Synthesis,
 Solution and X-ray Crystal Structures and Electrochemical Investigations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5437
_journal_page_last               5443
_journal_paper_doi               10.1021/ic000089+
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C21 H23 Fe N O2'
_chemical_formula_weight         377.25
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 102.98(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3006(12)
_cell_length_b                   9.6465(8)
_cell_length_c                   18.479(2)
_cell_measurement_reflns_used    5541
_cell_measurement_temperature    100(2)
_cell_volume                     1789.2(4)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device       'Siemens SMART CCD Detector '
_diffrn_measurement_method       '\w-scan, 0.3 deg./frame'
_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  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17847
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.856
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_correction_T_min  0.423
_exptl_absorpt_correction_type   'SADABS, G. Sheldrick 1994'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_description       'transparent block '
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.133
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.062
_refine_ls_goodness_of_fit_obs   1.108
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7287
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.074
_refine_ls_restrained_S_obs      1.108
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_obs          0.0599
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0889P)^2^+1.8671P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1648
_refine_ls_wR_factor_obs         0.1519
_reflns_number_observed          6121
_reflns_number_total             7590
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0000892B.cif
_cod_data_source_block           ST2861
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0889P)^2^+1.8671P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0889P)^2^+1.8671P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        1789.4(3)
_cod_database_code               4327610