Surface Studies of Aminoferrocene Derivatives on Gold: Electrochemical Sensors for Chemical Warfare Agents
Khan, Mohammad A. K.; Long, Yi-Tao; Schatte, Gabriele; Kraatz, Heinz-Bernhard; Analytical Chemistry 79 (2007) 2877–; doi:10.1021/ac061981m

data_1505006
_publ_section_title
;
 Surface Studies of Aminoferrocene Derivatives on Gold:&#x00A0;
 Electrochemical Sensors for Chemical Warfare Agents
;
_journal_issue                   7
_journal_name_full               'Analytical Chemistry'
_journal_page_first              2877
_journal_paper_doi               10.1021/ac061981m
_journal_volume                  79
_journal_year                    2007
_chemical_formula_moiety         'C36 H46 Fe2 N4 O6 S2, C H Cl3'
_chemical_formula_sum            'C37 H47 Cl3 Fe2 N4 O6 S2'
_chemical_formula_weight         925.96
_chemical_name_systematic
; 
 ? 
;
_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           'manual editing of SHELXL template'
_cell_angle_alpha                85.6016(16)
_cell_angle_beta                 79.3536(16)
_cell_angle_gamma                69.3280(16)
_cell_formula_units_Z            2
_cell_length_a                   11.8954(3)
_cell_length_b                   13.3664(4)
_cell_length_c                   16.6714(5)
_cell_measurement_reflns_used    10681
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     2437.19(12)
_computing_cell_refinement       'HKL DENZO and SCALEPACK, Bruker AXS/Nonius'
_computing_data_collection       'COLLECT, Bruker AXS/Nonius'
_computing_data_reduction        'HKL DENZO and SCALEPACK, Bruker AXS/Nonius'
_computing_molecular_graphics
' Cameron (WinGX v1.64-05), Ortep (SHELXTL-NT v6.14, Bruker AXS)'
_computing_publication_material  'WinGX v1.64-05 (L. J. Farrugia)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    ' SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'KappaCCD (BruKer AXS-Nonius, FR540C)'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'Nonius FR590D, fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19027
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        'no decay'
_exptl_absorpt_coefficient_mu    0.887
_exptl_absorpt_correction_T_max  0.9166
_exptl_absorpt_correction_T_min  0.8426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_platon_squeeze_details
; The crystal structure contains voids (389.3 A3; 16% of the unit cell volume)
  filled with disordered solvent molecules (chloroform).  Their contribution to 
  the structure factors was ascertained using PLATON/SQUEEZE (85 e/unit cell).
  Derived values (formula weight, density, absorption coefficient) do not 
  contain the contribution of the disordered solvent molecule.
;
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     521
_refine_ls_number_reflns         9935
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0512
_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^)+(0.0886P)^2^+1.0592P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1451
_refine_ls_wR_factor_ref         0.1548
_reflns_number_gt                7530
_reflns_number_total             9935
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ac061981msi20061020_095158.cif
_cod_data_source_block           3
_cod_database_code               1505006