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_4319966
_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 H14 K4 O20 V2'
_chemical_formula_weight         688.49
_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
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_cell_angle_alpha                90.00
_cell_angle_beta                 93.60(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.380(5)
_cell_length_b                   9.252(5)
_cell_length_c                   13.714(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      11.7
_cell_measurement_theta_min      5.3
_cell_volume                     1061.2(11)
_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    0.0429
_diffrn_reflns_limit_h_max       9
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_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            1948
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.44
_diffrn_standards_decay_%        -0.3
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.762
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   'psi-scan empirical'
_exptl_crystal_colour            orange/red
_exptl_crystal_density_diffrn    2.155
_exptl_crystal_density_meas      2.13
_exptl_crystal_density_method    'floating method'
_exptl_crystal_description       parallelipiped
_exptl_crystal_F_000             688
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_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.446
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_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.053
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         1865
_refine_ls_number_restraints     0
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_refine_ls_restrained_S_obs      1.053
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_obs          0.0289
_refine_ls_shift/esd_max         0.090
_refine_ls_shift/esd_mean        0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0182P)^2^+1.2150P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0778
_refine_ls_wR_factor_obs         0.0753
_reflns_number_observed          1718
_reflns_number_total             1865
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000894o_1.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^)+(0.0182P)^2^+1.2150P] 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^)+(0.0182P)^2^+1.2150P] 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        1061(1)
_cod_database_code               4319966