N,N-Bis(2-mercaptoethyl)methylamine: A New Coligand for Tc-99m Labeling of Hydrazinonicotinamide Peptides
Banerjee, Sangeeta R.; Maresca, Kevin P.; Stephenson, Karin A.; Valliant, John F.; Babich, John W.; Graham, Wendy A.; Barzana, Marlene; Dong, Qing; Fischman, Alan J.; Zubieta, Jon; Bioconjugate Chemistry 16 (2005) 885–; doi:10.1021/bc050040y

data_1506334
_publ_section_title
;
 N,N-Bis(2-mercaptoethyl)methylamine:&#x00A0; A New Coligand for Tc-99m
 Labeling of Hydrazinonicotinamide Peptides
;
_journal_issue                   4
_journal_name_full               'Bioconjugate Chemistry'
_journal_page_first              885
_journal_paper_doi               10.1021/bc050040y
_journal_volume                  16
_journal_year                    2005
_chemical_formula_sum            'C24 H21 N8 O4 Re S2'
_chemical_formula_weight         735.81
_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                104.6310(10)
_cell_angle_beta                 100.9390(10)
_cell_angle_gamma                99.0080(10)
_cell_formula_units_Z            2
_cell_length_a                   9.3544(9)
_cell_length_b                   9.7712(9)
_cell_length_c                   15.1811(14)
_cell_measurement_reflns_used    8750
_cell_measurement_temperature    90(2)
_cell_volume                     1287.3(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean '512 X 512'
_diffrn_measured_fraction_theta_full 0.919
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'APEX CCD area dectector'
_diffrn_measurement_method       'Phi & 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  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17195
_diffrn_reflns_theta_full        32.80
_diffrn_reflns_theta_max         32.80
_diffrn_reflns_theta_min         1.43
_diffrn_standards_decay_%        <1%
_exptl_absorpt_coefficient_mu    4.931
_exptl_absorpt_correction_T_max  0.4706
_exptl_absorpt_correction_T_min  0.3967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS SHELX-97 (Sheldrick, 1997)'
_exptl_crystal_colour            'dark drown'
_exptl_crystal_density_diffrn    1.898
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelpiped
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.953
_refine_diff_density_min         -1.172
_refine_diff_density_rms         0.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         8759
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0473
_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^)+(0.0665P)^2^+7.5334P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1046
_reflns_number_gt                8181
_reflns_number_total             8759
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bc050040ysi20050214_022332.cif
_cod_data_source_block           compound_14
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1506334