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_4310232
_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            'C31 H60 N5 O6 Re S4'
_chemical_formula_weight         913.28
_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           SHELXL-97
_cell_angle_alpha                98.539(11)
_cell_angle_beta                 97.841(11)
_cell_angle_gamma                108.967(10)
_cell_formula_units_Z            2
_cell_length_a                   10.576(6)
_cell_length_b                   12.616(7)
_cell_length_c                   16.991(9)
_cell_measurement_reflns_used    941
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      22.915
_cell_measurement_theta_min      2.491
_cell_volume                     2078(2)
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'SMART CCD area detector'
_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  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0847
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10496
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.92
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.167
_exptl_absorpt_correction_T_max  0.504
_exptl_absorpt_correction_T_min  0.350
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Sheldrick, 1996'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.705
_refine_diff_density_min         -1.437
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.852
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         7245
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.852
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0403
_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^)+(0.0363P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0770
_reflns_number_gt                5245
_reflns_number_total             7245
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051148ssi20050711_095159_1.cif
_cod_data_source_block           5g-a
_cod_database_code               4310232