Mimicking the oxidized glutathione-VIVO2+ speciesAbbreviations used: bipy, 2,2'-bipyridine; phen, 1,10-phenanthroline; H3mpg, N-(2-mercaptopropionyl)glycine; H2mpgS‒S2‒, the oxidized-S,S dimer of H3mpg (see Scheme 1).
Tolis, Evangelos J.; Manos, Manolis J.; Terzis, Aris; Raptopoulou, Catherine P.; Kabanos, Themistoklis A.; Dalton Transactions  (2003) 775–; doi:10.1039/b212419j

data_7012625
_publ_section_title
;
 Mimicking the oxidized glutathione-VIVO2+ speciesAbbreviations used:
 bipy, 2,2'-bipyridine; phen, 1,10-phenanthroline; H3mpg,
 N-(2-mercaptopropionyl)glycine; H2mpgS--S2--, the oxidized-S,S dimer
 of H3mpg (see Scheme 1).
;
_journal_issue                   5
_journal_name_full               'Dalton Transactions'
_journal_page_first              775
_journal_paper_doi               10.1039/b212419j
_journal_year                    2003
_chemical_formula_sum            'C37.4 H42.22 N6 O13.21 S2 V2'
_chemical_formula_weight         953.15
_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
_cell_angle_alpha                71.03(1)
_cell_angle_beta                 75.81(1)
_cell_angle_gamma                67.37(1)
_cell_formula_units_Z            2
_cell_length_a                   14.145(6)
_cell_length_b                   12.324(5)
_cell_length_c                   15.266(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      11.6
_cell_measurement_theta_min      5.4
_cell_volume                     2300.8(16)
_computing_cell_refinement
'Program LEAST (UCLA Cryst.package, C.E.Strouse 1994)'
_computing_data_collection
'Program COLLECT (UCLA Cryst.package, C.E.Strouse 1994)'
_computing_data_reduction
'Program REDUCE (UCLA Cryst.package, C.E.Strouse 1994)'
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Crystal Logic Dual Goniometer'
_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  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0542
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5875
_diffrn_reflns_theta_max         22.03
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        -2.9
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.562
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   'psi-scan empirical'
_exptl_crystal_colour            green-brown
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_meas      1.36
_exptl_crystal_density_method    'floating method'
_exptl_crystal_description       parallelipiped
_exptl_crystal_F_000             985
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.887
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.041
_refine_ls_goodness_of_fit_obs   1.044
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         5601
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_restrained_S_obs      1.044
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_obs          0.0709
_refine_ls_shift/esd_max         -0.010
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1033P)^2^+6.0332P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2199
_refine_ls_wR_factor_obs         0.1841
_reflns_number_observed          4050
_reflns_number_total             5602
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b212419j.txt
_cod_data_source_block           kav
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1033P)^2^+6.0332P] 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^)+(0.1033P)^2^+6.0332P] 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        2301(2)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C37.40 H42.22 N6 O13.21 S2 V2'
_cod_database_code               7012625