(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o2435-o2437 [ doi:10.1107/S1600536806018022 ]

1-Oxoindan-6-carboxylic acid: catemeric hydrogen bonding in an aromatic -keto acid

R. A. Lalancette, E. M. Kikolski and H. W. Thompson

Online 24 May 2006

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.002 Å
R factor = 0.032
wR factor = 0.094
Data-to-parameter ratio = 10.6

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............      64.79 Deg.

Author Response: diffrn reflns theta full (too) Low...64.79\%. (Alert level A) and resolution (too) Low [sin\q/\l < 0.6] (Alert level C): this problem has arisen because initially we were told by the manufacturer of our newly installed Bruker Smart Apex II unit to collect our small-molecule data to 0.85\%A resolution (with copper K\a radiation). This yields a \q max. of ca. 64.79\%, less than the 67\% required by Acta.


Alert level B
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......       0.96       

Alert level C
THETM01_ALERT_3_C  The value of sine(theta_max)/wavelength is less than 0.590
            Calculated sin(theta_max)/wavelength =    0.5868
PLAT023_ALERT_3_C Resolution (too) Low [sin(th)/Lambda < 0.6].....      64.79 Deg.  

   1 ALERT level A = In general: serious problem
   1 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
   4 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion