Bis-amino Acid Derivatives of 1,1′-Ferrocenedicarboxylic Acid: Structural, Electrochemical, and Metal Ion Binding Studies
Adhikari, Bimalendu; Lough, Alan J.; Barker, Bryan; Shah, Afzal; Xiang, Cuili; Kraatz, Heinz-Bernhard; Organometallics 33 (2014) 4873–; doi:10.1021/om500032p

data_4083727
_publ_section_title
;
 Bis-amino Acid Derivatives of 1,1&#x2032;-Ferrocenedicarboxylic Acid:
 Structural, Electrochemical, and Metal Ion Binding Studies
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4873
_journal_paper_doi               10.1021/om500032p
_journal_volume                  33
_journal_year                    2014
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C36 H34 Fe N4 O6, 0.5(C7 H8), 0.5(C H4 O)'
_chemical_formula_sum            'C40 H40 Fe N4 O6.5'
_chemical_formula_weight         736.61
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.4080(5)
_cell_length_b                   21.0641(8)
_cell_length_c                   30.1038(14)
_cell_measurement_reflns_used    9760
_cell_measurement_temperature    147(2)
_cell_measurement_theta_max      66.52
_cell_measurement_theta_min      2.94
_cell_volume                     7233.9(5)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      147(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            43201
_diffrn_reflns_point_group_measured_fraction_full 0.885
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.674
_diffrn_reflns_theta_min         2.560
_diffrn_source                   'Bruker ImuS with multi-layer optics'
_exptl_absorpt_coefficient_mu    3.792
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_description       plate
_exptl_crystal_F_000             3088
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.945
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details
; 
 Flack x determined using 4057 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.046(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     920
_refine_ls_number_reflns         11584
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0720P)^2^+2.3951P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1178
_reflns_Friedel_coverage         0.667
_reflns_Friedel_fraction_full    0.788
_reflns_Friedel_fraction_max     0.806
_reflns_number_gt                10996
_reflns_number_total             11584
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om500032p_si_002.cif
_cod_data_source_block           d13209
_cod_original_formula_sum        'C40 H40 Fe N4 O6.50'
_cod_database_code               4083727
_shelx_estimated_absorpt_t_min   0.503
_shelx_estimated_absorpt_t_max   0.804
_shelxl_version_number           2013-3
_shelx_res_checksum              50163
_shelx_hkl_checksum              23268