Nature of Cysteine-Based Re(V)O(N2S2) Radiopharmaceuticals at Physiological pH Ascertained by Investigation of a New Complex with a MesoN2S2 Ligand Having Carboxyl Groups Anti to the Oxo Group
Lory Hansen; Shun Hirota; Xiaolong Xu; Andrew T. Taylor; Luigi G. Marzilli; Inorganic Chemistry 39 (2000) 5731–5740; doi:10.1021/ic000183q

data_4321620
_publ_section_title
;
 Nature of Cysteine-Based Re(V)O(N2S2) Radiopharmaceuticals at
 Physiological pH Ascertained by Investigation of a New Complex with a
 MesoN2S2 Ligand Having Carboxyl Groups Anti to the Oxo Group
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5731
_journal_page_last               5740
_journal_paper_doi               10.1021/ic000183q
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C12 H23 N2 O6 Re S2'
_chemical_formula_weight         541.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7500(10)
_cell_length_b                   11.413(2)
_cell_length_c                   15.657(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1742.3(5)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(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  0.0541
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            1812
_diffrn_reflns_theta_max         22.48
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    7.244
_exptl_crystal_density_diffrn    2.065
_exptl_crystal_F_000             1056
_refine_diff_density_max         1.465
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.155
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.112
_refine_ls_goodness_of_fit_obs   1.119
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         1657
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_restrained_S_obs      1.119
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_obs          0.0365
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0725P)^2^+0.2742P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0956
_refine_ls_wR_factor_obs         0.0951
_reflns_number_observed          1625
_reflns_number_total             1657
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000183q.cif
_cod_data_source_block           anti-ReO(DL-TMECH2)xH2O
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0725P)^2^+0.2742P] 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^)+(0.0725P)^2^+0.2742P] 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               4321620