Glutathione Interaction with SNS/S Mixed-Ligand Complexes of Oxorhenium(V): Kinetic Aspects and Characterization of the Products
Berthold Nock; Theodosia Maina; Achilleas Tsortos; Maria Pelecanou; Catherine P. Raptopoulou; Minas Papadopoulos; Hans-Jürgen Pietzsch; Chariklia I. Stassinopoulou; Aris Terzis; Hartmut Spies; Georgios Nounesis; Efstratios Chiotellis; Inorganic Chemistry 39 (2000) 4433–4441; doi:10.1021/ic000350m

data_4321404
_publ_section_title
;
 Glutathione Interaction with SNS/S Mixed-Ligand Complexes of
 Oxorhenium(V): Kinetic Aspects and Characterization of the Products
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4433
_journal_page_last               4441
_journal_paper_doi               10.1021/ic000350m
_journal_volume                  39
_journal_year                    2000
_chemical_formula_analytical     ReO{[2,6-(CH2S)2NC5H3][SC6H5]}
_chemical_formula_sum            'C13 H12 N O Re S3'
_chemical_formula_weight         480.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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                 101.37(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.50(2)
_cell_length_b                   22.63(4)
_cell_length_c                   10.49(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      11.4
_cell_measurement_theta_min      5.4
_cell_volume                     2909(9)
_computing_cell_refinement
'Program LEAST (UCLA Crystallographic package, C.E.Strouse, 1994)'
_computing_data_collection
'Program COLLECT (UCLA Crystallographic package, C.E.Strouse, 1994)'
_computing_data_reduction
'Program REDUCE (UCLA Crystallographic package, C.E.Strouse, 1994)'
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device
'Crystal Logic Dual Goniometer diffractometer'
_diffrn_measurement_method       'theta-2theta 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  0.0886
_diffrn_reflns_av_sigmaI/netI    0.0694
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4410
_diffrn_reflns_theta_max         23.24
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        -3.0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.771
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.194
_exptl_crystal_density_meas      2.17
_exptl_crystal_density_method    'floating method'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.569
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.044
_refine_ls_goodness_of_fit_obs   1.075
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         4065
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_restrained_S_obs      1.075
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_obs          0.0633
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0375P)^2^+96.9845P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1648
_refine_ls_wR_factor_obs         0.1421
_reflns_number_observed          3161
_reflns_number_total             4158
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000350m_2.cif
_cod_data_source_block           shel93
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0375P)^2^+96.9845P] 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^)+(0.0375P)^2^+96.9845P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2910(8)
_cod_database_code               4321404