A novel (99m)Tc labelling strategy for the development of silica based particles for medical applications.
Wuillemin, Michel A.; Stuber, Wanda T.; Fox, Thomas; Reber, Michael J.; Brühwiler, Dominik; Alberto, Roger; Braband, Henrik; Dalton transactions (Cambridge, England : 2003) 43 (2014) 4260–4263; doi:10.1039/c3dt53019a

data_7028963
_publ_section_title
;
 A novel (99m)Tc labelling strategy for the development of silica based
 particles for medical applications.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4260
_journal_page_last               4263
_journal_paper_doi               10.1039/c3dt53019a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         C13H29BrN3O5Tc
_chemical_formula_sum            'C13 H29 Br N3 O5 Tc'
_chemical_formula_weight         486.30
_chemical_name_common            TctacnOnorbornadiol
_chemical_name_systematic
; 
 (exo-bicyclo{2.2.1}heptane-2,3-diolato)(oxo)
(1,4,7-triazacyclononane)99technetium(V)bromide 
;
_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                92.863(2)
_cell_angle_beta                 91.351(2)
_cell_angle_gamma                105.704(3)
_cell_formula_units_Z            4
_cell_length_a                   7.1578(2)
_cell_length_b                   11.8422(4)
_cell_length_c                   21.8142(5)
_cell_measurement_reflns_used    6654
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      30.8657
_cell_measurement_theta_min      2.8012
_cell_volume                     1776.50(9)
_computing_cell_refinement       'CrysAlis RED (Oxford, 2007)'
_computing_data_collection       'CrysAlis RED (Oxford, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford, 2007)'
_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_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       '\w scans'
_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  0.0515
_diffrn_reflns_av_sigmaI/netI    0.0653
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21199
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    3.087
_exptl_absorpt_correction_T_max  0.9494
_exptl_absorpt_correction_T_min  0.3183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.268
_refine_diff_density_min         -1.862
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         8466
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0513
_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^)+(0.0587P)^2^+6.0991P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1257
_refine_ls_wR_factor_ref         0.1343
_reflns_number_gt                7008
_reflns_number_total             8466
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt53019a.txt
_cod_data_source_block           c:\wts150413
_cod_original_cell_volume        1776.49(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7028963