(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o1118-o1120 [ doi:10.1107/S1600536805005271 ]

Ethyl propionate at 185 K

H. A. Shallard-Brown, D. J. Watkin and A. R. Cowley

Online 25 March 2005

Key indicators

Single-crystal X-ray study
T = 185 K
Mean (Please check) = 0.000 Å
R factor = 0.062
wR factor = 0.100
Data-to-parameter ratio = 8.9

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT301_ALERT_3_B Main Residue  Disorder .........................      50.00 Perc. 
PLAT432_ALERT_2_B Short Inter X...Y Contact  O1     ..  C5      ..       2.89 Ang.  

Alert level C
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio 
PLAT076_ALERT_1_C Occupancy       0.50 less than 1.0 for Sp.pos  .         O1       
PLAT076_ALERT_1_C Occupancy       0.50 less than 1.0 for Sp.pos  .         O2       
PLAT076_ALERT_1_C Occupancy       0.50 less than 1.0 for Sp.pos  .         C1       
PLAT076_ALERT_1_C Occupancy       0.50 less than 1.0 for Sp.pos  .         C2       
PLAT076_ALERT_1_C Occupancy       0.50 less than 1.0 for Sp.pos  .         C3       
PLAT076_ALERT_1_C Occupancy       0.50 less than 1.0 for Sp.pos  .         C4       
PLAT076_ALERT_1_C Occupancy       0.50 less than 1.0 for Sp.pos  .         C5       
PLAT076_ALERT_1_C Occupancy       0.50 less than 1.0 for Sp.pos  .        H31       
PLAT076_ALERT_1_C Occupancy       0.50 less than 1.0 for Sp.pos  .        H51       
PLAT088_ALERT_3_C Poor Data / Parameter Ratio ....................       8.91       
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?

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

  12 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
   2 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion