(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, m3092-m3095 [ doi:10.1107/S1600536806042553 ]

Tris(propane-1,3-diammonium) decavanadate 5.5-hydrate

C.-Y. Zhu, Y.-T. Li, Z.-Y. Wu and M. Jiang

Online 27 October 2006

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.005 Å
H-atom completeness 98%
Disorder in solvent or counterion
R factor = 0.035
wR factor = 0.084
Data-to-parameter ratio = 11.7

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT432_ALERT_2_A Short Inter X...Y Contact  N7     ..  C11     ..       2.44 Ang. 
PLAT432_ALERT_2_A Short Inter X...Y Contact  N8     ..  C12     ..       1.46 Ang. 
PLAT432_ALERT_2_A Short Inter X...Y Contact  N8     ..  C11     ..       2.47 Ang. 
PLAT432_ALERT_2_A Short Inter X...Y Contact  C10    ..  C11     ..       1.52 Ang. 
PLAT432_ALERT_2_A Short Inter X...Y Contact  C10    ..  C12     ..       2.54 Ang. 
PLAT432_ALERT_2_A Short Inter X...Y Contact  C11    ..  C12     ..       1.50 Ang. 

Alert level B
PLAT430_ALERT_2_B Short Inter D...A Contact  O2     ..  O5W     ..       2.77 Ang. 

Alert level C
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       2.51 Ratio
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      24.00 Perc.
PLAT432_ALERT_2_C Short Inter X...Y Contact  O3     ..  C8      ..       3.00 Ang. 
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          8      
              H2 O                                                             
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #         14      
              O                                                                
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #         20      
              H                                                                

Alert level G
FORMU01_ALERT_2_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and the formula from the _atom_site* data.
            Atom count from _chemical_formula_sum:C9 H47 N6 O33.5 V10
            Atom count from the _atom_site data:  C9 H46 N6 O33.5 V10
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional?
           From the CIF: _cell_formula_units_Z    4
           From the CIF: _chemical_formula_sum  C9 H47 N6 O33.5 V10
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         36.00     36.00    0.00
           H        188.00    184.00    4.00
           N         24.00     24.00    0.00
           O        134.00    134.00    0.00
           V         40.00     40.00    0.00

   6 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   9 ALERT level C = Check and explain
   3 ALERT level G = General alerts; check

   5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  10 ALERT type 2 Indicator that the structure model may be wrong or deficient
   0 ALERT type 3 Indicator that the structure quality may be low
   4 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check