(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2008). E64, o2036-o2037 [ doi:10.1107/S1600536808028110 ]

2-{3-Cyano-5,5-dimethyl-4-[6-(pyrrolidin-1-yl)hexa-1,3,5-trienyl]-2,5-dihydro-2-furylidene}malononitrile

G. J. Gainsford, M. D. H. Bhuiyan and A. J. Kay

Key indicators

Single-crystal X-ray study
T = 116 K
Mean (C-C) = 0.003 Å
R factor = 0.048
wR factor = 0.130
Data-to-parameter ratio = 15.9

checkCIF/PLATON results

No syntax errors found




Alert level B
ABSTM02_ALERT_3_B  The ratio of expected to reported Tmax/Tmin(RR') is < 0.75
            Tmin and Tmax reported:      0.494     1.000
            Tmin(prime) and Tmax expected:      0.975     0.995
            RR(prime) =      0.504
            Please check that your absorption correction is appropriate.

Author Response: The actual dimensions, minor movements and input intensity fluctuations during data collection are correct as picked up by the multi-scan (SADABS) processing software.

PLAT061_ALERT_4_B Tmax/Tmin Range Test RR' too Large .............       0.50      

Alert level C
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C7     --  C10     ..       5.51 su   
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C1     -   C2     ...       1.42 Ang. 

Alert level G
ABSTM02_ALERT_3_G  When printed, the submitted absorption T values will be
            replaced by the scaled T values. Since the ratio of scaled T's
            is identical to the ratio of reported T values, the scaling
            does not imply a change to the absorption corrections used in
            the study.
            Ratio of Tmax expected/reported      0.995
            Tmax scaled      0.995 Tmin scaled      0.491

Author Response: The actual dimensions, minor movements and input intensity fluctuations during data collection are correct as picked up by the multi-scan (SADABS) processing software.


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

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