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_4343339
_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 H8 N2 O8 Re, Na, 2(H2 O)'
_chemical_formula_sum            'C9 H12 N2 Na O10 Re'
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_space_group_name_Hall           '-P 1'
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
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_cell_angle_beta                 68.084(4)
_cell_angle_gamma                78.604(4)
_cell_formula_units_Z            8
_cell_length_a                   13.002(4)
_cell_length_b                   15.807(5)
_cell_length_c                   17.133(7)
_cell_measurement_temperature    173(2)
_cell_volume                     3032.1(18)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
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_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
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_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.353
_exptl_absorpt_coefficient_mu    8.097
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.4442
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
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_refine_ls_R_factor_all          0.0313
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0284P)^2^+2.2516P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0580
_refine_ls_wR_factor_ref         0.0616
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10368
_reflns_number_total             12396
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 4343336--4343339.cif.'
_cod_original_cell_volume        3032.2(18)
_cod_database_code               4343339
_shelx_estimated_absorpt_t_min   0.091
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