(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2008). E64, m1179-m1180 [ doi:10.1107/S1600536808026147 ]

Aquadipicrato(tetraethylene glycol)gadolinium(III) picrate methanol hemisolvate

E. Kusrini, M. I. Saleh, R. Kia and H.-K. Fun

Online 16 August 2008

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.003 Å
Disorder in solvent or counterion
R factor = 0.034
wR factor = 0.093
Data-to-parameter ratio = 32.9

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT112_ALERT_2_B ADDSYM Detects Additional (Pseudo) Symm. Elem...          Z     
PLAT432_ALERT_2_B Short Inter X...Y Contact  O22B   ..  C12A    ..       2.87 Ang. 

Alert level C
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       2.71 Ratio
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       2.82 Ratio
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       2.63 Ratio
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.28      
PLAT417_ALERT_2_C Short Inter D-H..H-D       H1WA   ..  H1XB    ..       2.14 Ang. 
PLAT430_ALERT_2_C Short Inter D...A Contact  O19A   ..  O25A    ..       2.86 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  O22B   ..  C11A    ..       2.93 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  O23B   ..  C7A     ..       3.00 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  O25A   ..  C11B    ..       2.94 Ang. 
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
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Labels ..........         44      

Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          2      
PLAT302_ALERT_4_G Anion/Solvent Disorder .........................      33.00 Perc.

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

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  11 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
   2 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check