Conjugation of a novel histidine derivative to biomolecules and labelling with [99mTc(OH2)3(CO)3]+Electronic supplementary information (ESI) available: complete 1H and 13C NMR spectra of 14, 15, 16 and 19. See http://www.rsc.org/suppdata/ob/b4/b405575f/
van Staveren, Dave R.; Mundwiler, Stefan; Hoffmanns, Ulrich; Pak, Jae Kyoung; Spingler, Bernhard; Metzler-Nolte, Nils; Alberto, Roger; Organic & Biomolecular Chemistry 2 (2004) 2593–2603; doi:10.1039/b405575f

data_7153519
_publ_section_title
;
 Conjugation of a novel histidine derivative to biomolecules and labelling
 with [99mTc(OH2)3(CO)3]+Electronic supplementary information (ESI)
 available: complete 1H and 13C NMR spectra of 14, 15, 16 and 19. See
 http://www.rsc.org/suppdata/ob/b4/b405575f/
;
_journal_issue                   18
_journal_name_full               'Organic &amp;  Biomolecular Chemistry'
_journal_page_first              2593
_journal_page_last               2603
_journal_paper_doi               10.1039/b405575f
_journal_volume                  2
_journal_year                    2004
_chemical_formula_sum            'C16 H16 N3 O6 Tc'
_chemical_formula_weight         444.32
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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            4
_cell_length_a                   9.0094(5)
_cell_length_b                   13.0282(7)
_cell_length_c                   15.5661(12)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    183(2)
_cell_volume                     1827.1(2)
_computing_cell_refinement       'IPDS (Stoe, 1999)'
_computing_data_collection       'IPDS (Stoe, 1999)'
_computing_data_reduction        'X-RED (Stoe, 1999)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '/f oscillation 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  0.0502
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28804
_diffrn_reflns_theta_full        28.23
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         2.61
_diffrn_standards_interval_count 'every image'
_diffrn_standards_interval_time  5
_diffrn_standards_number         50-200
_exptl_absorpt_coefficient_mu    0.825
_exptl_absorpt_correction_T_max  0.9396
_exptl_absorpt_correction_T_min  0.8631
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         4425
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0554P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0915
_reflns_number_gt                3590
_reflns_number_total             4425
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b405575fsup1.cif
_cod_data_source_block           ra041201
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               7153519