Biferrocene Amino Acid, a Ferrocenylogoue of Ferrocene Amino Acid: Synthesis, Cross-Linking, and Redox Chemistry
Siebler, Daniel; Förster, Christoph; Gasi, Teuta; Heinze, Katja; Organometallics 30 (2011) 313–327; doi:10.1021/om1010808

data_4063398
_publ_section_title
;
 Biferrocene Amino Acid, a Ferrocenylogoue of Ferrocene Amino Acid:
 Synthesis, Cross-Linking, and Redox Chemistry
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              313
_journal_page_last               327
_journal_paper_doi               10.1021/om1010808
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C45 H40 Fe4 N2 O5'
_chemical_formula_sum            'C45 H40 Fe4 N2 O5'
_chemical_formula_weight         912.19
_chemical_melting_point          468
_chemical_name_common
'1',1'-ureylenedi(1'''-carboxylic acid methylester biferrocene)'
_chemical_name_systematic
; 
 1',1'-ureylenedi(1'''-carboxylic acid methylester biferrocene)
;
_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                81.649(3)
_cell_angle_beta                 81.282(3)
_cell_angle_gamma                68.245(2)
_cell_formula_units_Z            2
_cell_length_a                   11.6333(5)
_cell_length_b                   12.4301(5)
_cell_length_c                   13.7149(6)
_cell_measurement_temperature    173(2)
_cell_volume                     1812.10(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.1286
_diffrn_reflns_av_sigmaI/netI    0.1940
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23636
_diffrn_reflns_theta_full        28.08
_diffrn_reflns_theta_max         28.08
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    1.623
_exptl_absorpt_correction_T_max  1.15939
_exptl_absorpt_correction_T_min  0.82502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   MULABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.989
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.840
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         8776
_refine_ls_number_restraints     106
_refine_ls_restrained_S_all      0.836
_refine_ls_R_factor_all          0.1404
_refine_ls_R_factor_gt           0.0545
_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^)+(0.0316P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1180
_reflns_number_gt                4118
_reflns_number_total             8776
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om1010808_si_006.cif
_cod_data_source_block           ds6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1812.10(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4063398