pH-Dependent Investigations of Vanadium(V)-Peroxo-Malate Complexes from Aqueous Solutions. In Search of Biologically Relevant Vanadium(V)-Peroxo Species
M. Kaliva; T. Giannadaki; A. Salifoglou; C. P. Raptopoulou; A. Terzis; V. Tangoulis; Inorganic Chemistry 40 (2001) 3711–3718; doi:10.1021/ic000894o

data_4319967
_publ_section_title
;
 pH-Dependent Investigations of Vanadium(V)-Peroxo-Malate Complexes from
 Aqueous Solutions. In Search of Biologically Relevant Vanadium(V)-Peroxo
 Species
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3711
_journal_page_last               3718
_journal_paper_doi               10.1021/ic000894o
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C8 H28 N4 O19 V2'
_chemical_formula_weight         586.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90.31(1)
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_cell_formula_units_Z            2
_cell_length_a                   9.158(4)
_cell_length_b                   9.669(4)
_cell_length_c                   14.185(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      27
_cell_measurement_theta_min      12
_cell_volume                     1085.0(8)
_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       'P21 Nicolet upgraded by Crystal Logic'
_diffrn_measurement_method       'theta-2theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
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_diffrn_reflns_limit_k_min       -11
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_diffrn_reflns_limit_l_min       0
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_diffrn_standards_decay_%        -0.3
_diffrn_standards_interval_count 97
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_exptl_crystal_colour            orange
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_exptl_crystal_density_meas      1.77
_exptl_crystal_density_method    'floating method'
_exptl_crystal_description       parallelipiped
_exptl_crystal_F_000             604
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_exptl_crystal_size_mid          0.10
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_refine_ls_restrained_S_obs      1.053
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_obs          0.0498
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_refine_ls_shift/esd_mean        0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0855P)^2^+1.8273P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1756
_refine_ls_wR_factor_obs         0.1315
_reflns_number_observed          2730
_reflns_number_total             3329
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000894o_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^)+(0.0855P)^2^+1.8273P] 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^)+(0.0855P)^2^+1.8273P] 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        1085.0(7)
_cod_database_code               4319967