Assessment of Macrocyclic Triamine Ligands As Synthons for Organometallic 99mTc Radiopharmaceuticals
Keisuke Suzuki; Naomi Shimmura; Khajadpai Thipyapong; Tomoya Uehara; Hiromichi Akizawa; Yasushi Arano; Inorganic Chemistry 47 (2008) 2593–2600; doi:10.1021/ic7019654

data_4304468
_publ_contact_author_email       ' keisuke_suzuki@nmp.co.jp '
_publ_contact_author_name        ' Keisuke Suzuki'
_publ_section_title
;
Assessment of Macrocyclic Triamine Ligands As Synthons for
Organometallic 99mTc Radiopharmaceuticals
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2593
_journal_page_last               2600
_journal_paper_doi               10.1021/ic7019654
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C9 H15 Br N3 O3 Re'
_chemical_formula_weight         479.35
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                89
_cell_angle_beta                 89
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.816(2)
_cell_length_b                   13.776(3)
_cell_length_c                   13.667(3)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      19.7
_cell_measurement_theta_min      16.6
_cell_volume                     2788.7(9)
_computing_cell_refinement       WinAFC
_computing_data_collection       WinAFC
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR97
_diffrn_measured_fraction_theta_full 0.9992
_diffrn_measured_fraction_theta_max 0.9992
_diffrn_measurement_device_type  'Rigaku AFC7S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2956
_diffrn_reflns_theta_full        69.01
_diffrn_reflns_theta_max         69.01
_diffrn_standards_decay_%        1.81
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    20.615
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.589
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         5.04
_refine_diff_density_min         -5.70
_refine_ls_extinction_coef       0.091(2)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   2.295
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2300
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.0003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0764
_reflns_number_gt                2300
_reflns_number_total             2599
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            ic7019654-file004_1.cif
_cod_data_source_block           051001_Re9N3
_cod_original_cell_volume        2789(1)
_cod_original_formula_sum        'C9 H15 Br N3 O3 Re '
_cod_database_code               4304468