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_4304469
_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            'C14 H21 F3 N3 O5 Re'
_chemical_formula_weight         554.54
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.383(1)
_cell_length_b                   8.612(1)
_cell_length_c                   13.902(1)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      19.6
_cell_measurement_theta_min      16.8
_cell_volume                     1841.7(3)
_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    SIR92
_diffrn_measured_fraction_theta_full 0.9995
_diffrn_measured_fraction_theta_max 0.9995
_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       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1993
_diffrn_reflns_theta_full        68.94
_diffrn_reflns_theta_max         68.94
_diffrn_standards_decay_%        7.93
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    13.603
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.751
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.000
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.32
_refine_diff_density_min         -1.29
_refine_ls_extinction_coef       0.059(2)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.412
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     134
_refine_ls_number_reflns         1514
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.0017
_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         0.0545
_reflns_number_gt                1514
_reflns_number_total             1835
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            ic7019654-file004_2.cif
_cod_data_source_block           070621B1_Re12N3
_cod_original_cell_volume        1841.8(5)
_cod_original_formula_sum        'C14 H21 F3 N3 O5 Re '
_cod_database_code               4304469