A New Dinuclear Vanadium(V)-Citrate Complex from Aqueous Solutions. Synthetic, Structural, Spectroscopic, and pH-Dependent Studies in Relevance to Aqueous Vanadium(V)-Citrate Speciation
M. Kaliva; T. Giannadaki; A. Salifoglou; C. P. Raptopoulou; A. Terzis; Inorganic Chemistry 41 (2002) 3850–3858; doi:10.1021/ic010971v

data_4318229
_publ_section_title
;
 A New Dinuclear Vanadium(V)-Citrate Complex from Aqueous Solutions.
 Synthetic, Structural, Spectroscopic, and pH-Dependent Studies in
 Relevance to Aqueous Vanadium(V)-Citrate Speciation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3850
_journal_page_last               3858
_journal_paper_doi               10.1021/ic010971v
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C12 H21.2 K4 O23.6 V2'
_chemical_formula_weight         801.37
_chemical_name_systematic
;
  ?
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 86.16(1)
_cell_angle_gamma                69.87(1)
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_cell_length_a                   11.093(4)
_cell_length_b                   9.186(3)
_cell_length_c                   15.503(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      11.7
_cell_measurement_theta_min      5.4
_cell_volume                     1454.0(9)
_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'
_diffrn_measurement_method       'theta-2theta scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_k_min       -10
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_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_theta_min         2.37
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_diffrn_standards_interval_count 97
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_exptl_crystal_density_meas      1.81
_exptl_crystal_density_method    'floating method'
_exptl_crystal_description       parallelipiped
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_refine_ls_shift/esd_mean        0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0701P)^2^+2.8676P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1442
_refine_ls_wR_factor_obs         0.1392
_reflns_number_observed          4619
_reflns_number_total             5088
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic010971v.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^)+(0.0701P)^2^+2.8676P] 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^)+(0.0701P)^2^+2.8676P] 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        1454.0(8)
_cod_original_formula_sum        'C12 H21.20 K4 O23.60 V2'
_cod_database_code               4318229