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_7012626
_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).
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_journal_issue                   5
_journal_name_full               'Dalton Transactions'
_journal_page_first              775
_journal_paper_doi               10.1039/b212419j
_journal_year                    2003
_chemical_formula_sum            'C26 H26 N4 O9 V2'
_chemical_formula_weight         640.39
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 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                   20.38(1)
_cell_length_b                   8.235(4)
_cell_length_c                   16.64(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      11.7
_cell_measurement_theta_min      5.4
_cell_volume                     2793(3)
_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  0.1148
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4520
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        -2.4
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.728
_exptl_crystal_colour            orange-brown
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_meas      1.50
_exptl_crystal_density_method    'floating method'
_exptl_crystal_description       parallelipiped
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.28(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.215
_refine_ls_goodness_of_fit_obs   1.191
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         4518
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.216
_refine_ls_restrained_S_obs      1.191
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_obs          0.0446
_refine_ls_shift/esd_max         -0.004
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+2.4451P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1095
_refine_ls_wR_factor_obs         0.1000
_reflns_number_observed          3982
_reflns_number_total             4519
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b212419j.txt
_cod_data_source_block           vobgsh
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'orthorhomibic' was replaced with
'orthorhombic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

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

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+2.4451P] 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^)+(0.0000P)^2^+2.4451P] 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        2794(1)
_cod_original_sg_symbol_H-M      Pna21
_cod_database_code               7012626