Structure and Properties of fac-[Re(I)(CO)3(NTA)](2-) (NTA(3-) = Trianion of Nitrilotriacetic Acid) and fac-[Re(I)(CO)3(L)](n-) Analogues Useful for Assessing the Excellent Renal Clearance of the fac-[(99m)Tc(I)(CO)3(NTA)](2-) Diagnostic Renal Agent.
Klenc, Jeffrey; Lipowska, Malgorzata; Abhayawardhana, Pramuditha L.; Taylor, Andrew T.; Marzilli, Luigi G.; Inorganic chemistry 54 (2015) 6281–6290; doi:10.1021/acs.inorgchem.5b00584

data_4343338
_publ_section_title
;
 Structure and Properties of fac-[Re(I)(CO)3(NTA)](2-) (NTA(3-) = Trianion
 of Nitrilotriacetic Acid) and fac-[Re(I)(CO)3(L)](n-) Analogues Useful
 for Assessing the Excellent Renal Clearance of the
 fac-[(99m)Tc(I)(CO)3(NTA)](2-) Diagnostic Renal Agent.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6281
_journal_page_last               6290
_journal_paper_doi               10.1021/acs.inorgchem.5b00584
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C9 H7 N O9 Re, C8 H20 N'
_chemical_formula_sum            'C17 H27 N2 O9 Re'
_chemical_formula_weight         589.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
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_cell_angle_alpha                90
_cell_angle_beta                 96.931(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.6992(9)
_cell_length_b                   10.5716(11)
_cell_length_c                   25.726(3)
_cell_measurement_reflns_used    9165
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      67.78
_cell_measurement_theta_min      3.46
_cell_volume                     2078.6(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_laue_measured_fraction_full 0.951
_diffrn_reflns_laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            23183
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.230
_diffrn_reflns_theta_min         3.461
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    11.898
_exptl_absorpt_correction_T_max  0.1354
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_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
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_exptl_crystal_size_max          0.440
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_refine_diff_density_min         -1.273
_refine_diff_density_rms         0.166
_refine_ls_extinction_coef       0.00130(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.280
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         3585
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.264
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0328P)^2^+17.9862P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.0974
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3582
_reflns_number_total             3585
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 4343336--4343339.cif.'
_cod_database_code               4343338
_shelx_estimated_absorpt_t_min   0.078
_shelx_estimated_absorpt_t_max   0.135
_shelxl_version_number           2014/6