(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]
Acta Cryst. (2004). E60, m631-m633 [ doi:10.1107/S1600536804008918 ]
Piperazinium aquabis(oxalato)oxovanadate(IV) sesquihydrate

L. Lin, S.-F. Wu, C.-C. Huang, H.-H. Zhang, X.-H. Huang and Z.-X. Lian

Online 24 April 2004
Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.004 Å
H-atom completeness 83%
Disorder in solvent or counterion
R factor = 0.035
wR factor = 0.105
Data-to-parameter ratio = 14.5
checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT430_ALERT_2_A Short Inter D...A Contact  OW2    ..  OW4     ..       1.85 Ang.  
PLAT430_ALERT_2_A Short Inter D...A Contact  OW2    ..  OW3     ..       2.30 Ang.  

Alert level B
PLAT430_ALERT_2_B Short Inter D...A Contact  OW1    ..  O8      ..       2.69 Ang.  
PLAT430_ALERT_2_B Short Inter D...A Contact  O8     ..  OW2     ..       2.81 Ang.  

Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.98       
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 
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.03       
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      17.00 Perc. 
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....       >OW1     
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....       <OW2     
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C1     -   C2     ...       1.55 Ang.  
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C3     -   C4     ...       1.55 Ang.  
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          4       
PLAT751_ALERT_4_C Bond    Calc     0.90790, Rep  0.9078(19) ......  Senseless su    
              O2   -H101    1.555   1.555                                       
PLAT751_ALERT_4_C Bond    Calc     0.88422, Rep  0.8840(17) ......  Senseless su    
              O2   -H102    1.555   1.555                                       
PLAT752_ALERT_4_C Angle   Calc      124.35, Rep  124.33(15) ......  Senseless su    
              V1   -O2   -H101    1.555   1.555   1.555                         
PLAT752_ALERT_4_C Angle   Calc      129.04, Rep  129.03(15) ......  Senseless su    
              V1   -O2   -H102    1.555   1.555   1.555                         
PLAT752_ALERT_4_C Angle   Calc      101.54, Rep  101.56(17) ......  Senseless su    
              H101 -O2   -H102    1.555   1.555   1.555                         
PLAT755_ALERT_4_C D-H     Calc     0.90790, Rep  0.9078(19) ......  Senseless su    
              O2   -H101    1.555   1.555                                       
PLAT755_ALERT_4_C D-H     Calc     0.88422, Rep  0.8840(17) ......  Senseless su    
              O2   -H102    1.555   1.555                                       
PLAT755_ALERT_4_C D-H     Calc     0.88422, Rep  0.8840(17) ......  Senseless su    
              O2   -H102    1.555   1.555                                       
PLAT756_ALERT_4_C H...A   Calc     1.79897, Rep  1.7990(18) ......  Senseless su    
              H101 -O10     1.555   4.766                                       
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......       4.10 Deg.  
              OW3  -OW3  -OW4     3.775   1.555   3.775                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......       3.90 Deg.  
              OW3  -OW4  -OW3     1.555   1.555   3.775                         
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1       
              C4 H12 N2                                                         

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:C8 H17 N2 O11.5 V1
            Atom count from the _atom_site data:  C8 H14 N2 O11.5 V1
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  C8 H17 N2 O11.50 V
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         32.00     32.00    0.00
           H         68.00     56.00   12.00
           N          8.00      8.00    0.00
           O         46.00     46.00    0.00
           V          4.00      4.00    0.00

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

   6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  12 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
  13 ALERT type 4 Improvement, methodology, query or suggestion