Novel Rhenium Chelate System Derived from Dimercaptosuccinic Acid for the Selective Labeling of Biomolecules
Tobias K. Heinrich; Werner Kraus; Hans-Jürgen Pietzsch; Sepp Seifert; Christoph Smuda; Hartmut Spies; Inorganic Chemistry 44 (2005) 9930–9937; doi:10.1021/ic051148s

data_4310233
_publ_contact_author
;
      Hans-J\"urgen Pietzsch
      Forschungszentrum Rossendorf,
      Institut f\"ur Bioanorganische und Radiopharmazeutische Chemie, 
      Postfach 510119, 
    D-01314 Dresden
     Germany
;
_publ_contact_author_email       h.j.pietzsch@fz-rossendorf.de
_publ_contact_author_fax         '+49 351 260 3232'
_publ_section_title
;
Novel Rhenium Chelate System Derived from Dimercaptosuccinic Acid for the
Selective Labeling of Biomolecules
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9930
_journal_page_last               9937
_journal_paper_doi               10.1021/ic051148s
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C30 H56 N5 O5 Re S4'
_chemical_formula_weight         881.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.754(14)
_cell_length_b                   20.074(17)
_cell_length_c                   25.08(2)
_cell_measurement_reflns_used    904
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.216
_cell_measurement_theta_min      2.635
_cell_volume                     8435(12)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-NT (Sheldrick, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  SMART
_diffrn_measurement_method       omega-scan
_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  0.2003
_diffrn_reflns_av_sigmaI/netI    0.1855
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            40513
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.78
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.118
_exptl_absorpt_correction_T_max  0.367
_exptl_absorpt_correction_T_min  0.148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Sheldrick, 1996'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.369
_refine_diff_density_min         -2.184
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.765
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         7397
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.765
_refine_ls_R_factor_all          0.1902
_refine_ls_R_factor_gt           0.0702
_refine_ls_shift/su_max          1.460
_refine_ls_shift/su_mean         0.028
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0723P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1594
_reflns_number_gt                2593
_reflns_number_total             7397
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051148ssi20050711_095159_2.cif
_cod_data_source_block           5g-b
_cod_original_cell_volume        8434(12)
_cod_database_code               4310233