pH-Specific Synthesis of a Dinuclear Vanadium(V)-Peroxo-Citrate Complex in Aqueous Solutions: pH-Dependent Linkage, Spectroscopic and Structural Correlations with Other Aqueous Vanadium(V)-Peroxo-Citrate and Non-Peroxo Species
M. Kaliva; C. P. Raptopoulou; A. Terzis; A. Salifoglou; Inorganic Chemistry 43 (2004) 2895–2905; doi:10.1021/ic034283i

data_4310901
_publ_section_title
;
 pH-Specific Synthesis of a Dinuclear Vanadium(V)-Peroxo-Citrate Complex
 in Aqueous Solutions: pH-Dependent Linkage, Spectroscopic and Structural
 Correlations with Other Aqueous Vanadium(V)-Peroxo-Citrate and Non-Peroxo
 Species
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2895
_journal_page_last               2905
_journal_paper_doi               10.1021/ic034283i
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C12 H41 N6 O24.5 V2'
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_chemical_name_systematic
;
 ?
;
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
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_cell_angle_beta                 110.84(1)
_cell_angle_gamma                90.00
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_cell_length_b                   15.737(7)
_cell_length_c                   17.102(7)
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_cell_measurement_temperature    298
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      5.4
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_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       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_exptl_crystal_colour            orange
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_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0970P)^2^+8.0385P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1623
_refine_ls_wR_factor_obs         0.1475
_reflns_number_observed          2223
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_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic034283isi20040129_111255.cif
_cod_data_source_block           salv960
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0970P)^2^+8.0385P] 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^)+(0.0970P)^2^+8.0385P] 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        3117(1)
_cod_original_formula_sum        'C12 H41 N6 O24.50 V2'
_cod_database_code               4310901