(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2005). E61, o2015-o2017 [ doi:10.1107/S1600536805015837 ]

(2-Cyanomethoxy-6-methoxyphenoxy)acetonitrile

K. Sancak

Online 10 June 2005

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.002 Å
R factor = 0.043
wR factor = 0.113
Data-to-parameter ratio = 16.6

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C3     -   C4      ..       5.38 su    
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C21    -   C22     ..       6.11 su    

Alert level G
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
           From the CIF: _diffrn_reflns_theta_max           28.98
           From the CIF: _reflns_number_total               2402
           From the CIF: _diffrn_reflns_limit_ max hkl   35.    5.   22.
           From the CIF: _diffrn_reflns_limit_ min hkl  -35.   -5.  -22.
           TEST1: Expected hkl limits for theta max
           Calculated maximum hkl   37.    6.   23.
           Calculated minimum hkl  -37.   -6.  -23.

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   2 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
   2 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