The hydrazide/hydrazone click reaction as a biomolecule labeling strategy for M(CO)3 (M = Re, 99mTc) radiopharmaceuticals
Tanushree Ganguly; Benjamin B. Kasten; Dejan-Kresimir Bucar; Leonard R. MacGillivray; Clifford E. Berkman; Paul D. Benny; Chem.Commun. 47 (2011) 12846–; doi:10.1039/c1cc15451f

data_7107101
_publ_section_title
;
 The hydrazide/hydrazone click reaction as a biomolecule labeling strategy
 for M(CO)3 (M = Re, 99mTc) radiopharmaceuticals
;
_journal_name_full               Chem.Commun.
_journal_page_first              12846
_journal_paper_doi               10.1039/c1cc15451f
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C24 H20 N6 O6 Re, 1.5(C6 H6), C F3 O3 S'
_chemical_formula_sum            'C34 H29 F3 N6 O9 Re S'
_chemical_formula_weight         940.89
_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_date             2010-04-08T02:13:51-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                92.749(5)
_cell_angle_beta                 109.576(5)
_cell_angle_gamma                101.608(5)
_cell_formula_units_Z            2
_cell_length_a                   10.9711(12)
_cell_length_b                   11.6456(13)
_cell_length_c                   15.6740(17)
_cell_measurement_reflns_used    8591
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      1.00
_cell_volume                     1833.7(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo, Scalepack (Otwinowski & Minor, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      125(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0165
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12482
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    3.447
_exptl_absorpt_correction_T_max  0.6085
_exptl_absorpt_correction_T_min  0.5176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             930
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.78
_refine_diff_density_min         -1.39
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         6421
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0368P)^2^+1.8233P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0572
_refine_ls_wR_factor_ref         0.0578
_reflns_number_gt                6199
_reflns_number_total             6421
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c1cc15451f.txt
_cod_data_source_block           1
_cod_original_cell_volume        1833.7(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7107101