(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o4979-o4980 [ doi:10.1107/S1600536806041213 ]

2,3,7,8-Tetra-2-pyridylpyrazino[2,3-g]quinoxaline dihydrate

A. Neels and H. Stoeckli-Evans

Online 13 October 2006

Key indicators

Single-crystal X-ray study
T = 153 K
Mean (C-C) = 0.002 Å
R factor = 0.032
wR factor = 0.085
Data-to-parameter ratio = 11.3

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.94

Author Response: ...For the triclinic system the Stoe IPDS-I diffractometer only allows one to collect ca. 93% of the available data in the Ewald sphere. This, however, does not have any significant effect on the final molecular dimensions of compound (II). The bond distances and angles are in fact more precise than those for the room temperature study of compound (I), see Fang, Y.-Y., Guo, Y.-M., Du, M., Liu, H., Leng, X.-B. & Zhang, R.-H. (2001). Acta Cryst. E57, o380-o382.


Alert level C
REFLT03_ALERT_3_C  Reflection count < 95% complete
           From the CIF: _diffrn_reflns_theta_max           25.25
           From the CIF: _diffrn_reflns_theta_full          25.25
           From the CIF: _reflns_number_total               2142
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         2284
           Completeness (_total/calc)             93.78%
PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low ....       0.94      

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

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