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_4343337
_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_sum            'C9 H19 N Na O13 Re'
_chemical_formula_weight         558.44
_chemical_name_systematic
;
 ?
;
_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                99.428(6)
_cell_angle_beta                 97.203(6)
_cell_angle_gamma                109.912(4)
_cell_formula_units_Z            2
_cell_length_a                   7.066(2)
_cell_length_b                   8.141(3)
_cell_length_c                   16.647(7)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.78
_cell_measurement_theta_min      2.53
_cell_volume                     871.1(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16192
_diffrn_reflns_theta_full        29.78
_diffrn_reflns_theta_max         29.78
_diffrn_reflns_theta_min         2.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.066
_exptl_absorpt_correction_T_max  0.4760
_exptl_absorpt_correction_T_min  0.2336
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.129
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.485
_exptl_crystal_size_mid          0.428
_exptl_crystal_size_min          0.204
_refine_diff_density_max         2.589
_refine_diff_density_min         -2.000
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4891
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0263
_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^)+(0.0330P)^2^+2.9000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0677
_reflns_number_gt                4758
_reflns_number_total             4891
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00584_si_004.cif
_cod_data_source_block           hdaq2fio
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4343336--4343339.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4343337