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_4319968
_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 H12 K2 O18 V2'
_chemical_formula_weight         576.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
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_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                 104.58(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.123(8)
_cell_length_b                   9.439(8)
_cell_length_c                   10.640(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      11.8
_cell_measurement_theta_min      5.3
_cell_volume                     886.7(13)
_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
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_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
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_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        -0.4
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.620
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.158
_exptl_crystal_density_meas      2.13
_exptl_crystal_density_method    'floating method'
_exptl_crystal_description       parallelipiped
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.345
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_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.115
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_refine_ls_number_reflns         1562
_refine_ls_number_restraints     0
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_refine_ls_restrained_S_obs      1.115
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_obs          0.0280
_refine_ls_shift/esd_max         -0.005
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.9260P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0768
_refine_ls_wR_factor_obs         0.0752
_reflns_number_observed          1462
_reflns_number_total             1562
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000894o_3.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^)+(0.0000P)^2^+0.9260P] 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^+0.9260P] 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        887(1)
_cod_database_code               4319968