(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o2704-o2705 [ doi:10.1107/S1600536805023329 ]

Intermolecularly associated carboxylic acid dimers in the supramolecular assembly of 2-(2-phenylethyl)benzoic acid

H. G. Anilkumar, H. S. Yathirajan, T. Narasimhamurthy, T. Vijay and R. S. Rathore

Online 27 July 2005

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.002 Å
R factor = 0.038
wR factor = 0.114
Data-to-parameter ratio = 11.1

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............      23.00 Deg.

Author Response: for Compound-I: Due to the difficulties in obtaining suitable crystals, the reported = data set was the best that could be obtained, which yielded the high-quality model.


Alert level B
THETM01_ALERT_3_B  The value of sine(theta_max)/wavelength is less than 0.575
            Calculated sin(theta_max)/wavelength =    0.5554
PLAT023_ALERT_3_B Resolution (too) Low [sin(th)/Lambda < 0.6].....      23.25 Deg.  

Alert level C
PLAT143_ALERT_4_C su on c - Axis Small or Missing (x 100000) .....         10 Ang.  
PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature        293 K     
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature .        293 K     
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C14    -   C15     ..       6.74 su    
PLAT355_ALERT_3_C Long    O-H Bond (0.82A)   O2     -   H2A    ...       1.03 Ang.  

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

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