(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o1530-o1532 [ doi:10.1107/S160053680401949X ]

L-Valinium picrate

K. Anitha, B. Sridhar and R. K. Rajaram

Online 13 August 2004

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.004 Å
R factor = 0.040
wR factor = 0.117
Data-to-parameter ratio = 8.1

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT024_ALERT_4_B Merging of Friedel pairs is STRONGLY indicated .          !

Alert level C
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.99       
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.14       
PLAT223_ALERT_4_C Large Solvent/Anion  H     Ueq(max)/Ueq(min) ...       3.47 Ratio 
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors  for         N1     
PLAT244_ALERT_4_C Low  Solvent U(eq) as Compared to Neighbors  for        C13     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.17       
PLAT414_ALERT_2_C Short Intra D-H..H-X       H11A   ..  H15A    ..       1.95 Ang.  

Alert level G
REFLT03_ALERT_4_G  ALERT: MoKa measured Friedel data cannot be used to
                   determine absolute structure in a light-atom
                   study EXCEPT under VERY special conditions.
                   It is preferred that Friedel data is merged in such cases.
           From the CIF: _diffrn_reflns_theta_max           26.98
           From the CIF: _reflns_number_total               2064
           Count of symmetry unique reflns         1770
           Completeness (_total/calc)            116.61%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       294
           Fraction of Friedel pairs measured     0.166
           Are heavy atom types Z>Si present           no

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

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   4 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
   5 ALERT type 4 Improvement, methodology, query or suggestion