New N3S Donor Ligand Small Peptide Analogues of the N-Mercaptoacetyl-glycylglycylglycine Ligand in the Clinically Used Tc-99m Renal Imaging Agent: Evidence for Unusual Amide Oxygen Coordination by Two New Ligands
Malgorzata Lipowska; Lory Hansen; Xiaolong Xu; Patricia A. Marzilli; Andrew Taylor,; Luigi G. Marzilli; Inorganic Chemistry 41 (2002) 3032–3041; doi:10.1021/ic011325z

data_4318036
_publ_section_title
;
 New N3S Donor Ligand Small Peptide Analogues of the
 N-Mercaptoacetyl-glycylglycylglycine Ligand in the Clinically Used Tc-99m
 Renal Imaging Agent: Evidence for Unusual Amide Oxygen Coordination by
 Two New Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3032
_journal_page_last               3041
_journal_paper_doi               10.1021/ic011325z
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C8 H15 Cl N3 O6 Re S'
_chemical_formula_weight         502.94
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 101.23(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.771(2)
_cell_length_b                   11.105(2)
_cell_length_c                   16.575(3)
_cell_measurement_temperature    193(2)
_cell_volume                     1403.0(5)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_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  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8761
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    9.028
_exptl_crystal_density_diffrn    2.381
_exptl_crystal_F_000             960
_refine_diff_density_max         1.571
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       0.00314(14)
_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_all   1.089
_refine_ls_goodness_of_fit_obs   1.110
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         3330
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_restrained_S_obs      1.110
_refine_ls_R_factor_all          0.0194
_refine_ls_R_factor_obs          0.0179
_refine_ls_shift/esd_max         0.035
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0206P)^2^+0.9023P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0450
_refine_ls_wR_factor_obs         0.0445
_reflns_number_observed          3143
_reflns_number_total             3330
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic011325z_2.cif
_cod_data_source_block           Compound11(ReClO(MAEG2H3)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0206P)^2^+0.9023P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0206P)^2^+0.9023P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4318036