(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o2114-o2116 [ doi:10.1107/S1600536805018131 ]

3,3'-(Quinoxaline-2,3-diyldimethylene)bis(pentane-2,4-dione)

L. Dobrzanska and G. O. Lloyd

Online 17 June 2005

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.002 Å
R factor = 0.044
wR factor = 0.116
Data-to-parameter ratio = 17.3

checkCIF/PLATON results

No syntax errors found




Alert level G
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
           From the CIF: _diffrn_reflns_theta_max           28.28
           From the CIF: _reflns_number_total               4138
           From the CIF: _diffrn_reflns_limit_ max hkl   28.    9.   29.
           From the CIF: _diffrn_reflns_limit_ min hkl  -28.   -9.  -28.
           TEST1: Expected hkl limits for theta max
           Calculated maximum hkl   29.    9.   31.
           Calculated minimum hkl  -29.   -9.  -31.

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

   1 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
   0 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion