(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2009). E65, m53 [ doi:10.1107/S1600536808041305 ]

Dichlorido(10,11,12,13-tetrahydro-4,5,9,14-tetraazabenzo[b]triphenylene)cadmium(II) hemihydrate

C.-X. Li, X.-Y. Li, C.-B. Liu, Y.-S. Yan and G.-B. Che

Online 13 December 2008

Key indicators

Single-crystal X-ray study
T = 292 K
Mean (C-C) = 0.006 Å
Disorder in solvent or counterion
R factor = 0.046
wR factor = 0.106
Data-to-parameter ratio = 14.4

checkCIF/PLATON results

No syntax errors found




Alert level C
            Value of measurement temperature given =   292.000
            Value of melting point given =     0.000
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.39 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C27     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C28     
PLAT245_ALERT_2_C U(iso) H1WA    Smaller than U(eq) O1W     by ...       0.03 AngSq
PLAT245_ALERT_2_C U(iso) H1WB    Smaller than U(eq) O1W     by ...       0.03 AngSq
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C27    -   C28    ...       1.41 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
PLAT234_ALERT_4_C Large Hirshfeld Difference C8     --  C9      ..       0.10  Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C32    --  C33     ..       0.10  Ang.

Alert level G
PLAT333_ALERT_2_G Check Large Av C6-Ring C-C Dist. C4     -C18           1.43 Ang. 
PLAT333_ALERT_2_G Check Large Av C6-Ring C-C Dist. C22    -C36           1.43 Ang. 
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          3      
PLAT302_ALERT_4_G Anion/Solvent Disorder .........................      50.00 Perc.
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          2      

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

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   8 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
   4 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check