(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o2280-o2282 [ doi:10.1107/S1600536805019495 ]

2-Phenoxybenzoic acid at room temperature

A. Parkin, S. M. Harte, D. Carmichael, S. Currie, L. Drummond, A. Haahr, K. Haggarty, T. Hunter, A. Lamarque, L. Lawton, C. Martin, J. E. Mathieson, J. S. Mathieson, T. McGlone, J. McGregor, L. McMillan, L. Robertson, R. Thatcher, S. Vance and C. C. Wilson

Online 30 June 2005

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.003 Å
R factor = 0.054
wR factor = 0.164
Data-to-parameter ratio = 17.3

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for        O10     
PLAT331_ALERT_2_B Small Average Phenyl C-C Dist.   C11    -C16           1.36 Ang.  

Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97       
PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature        293 K     
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature .        293 K     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C2     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C7     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C11     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.38       

   0 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
   7 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
   6 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion