(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o1691-o1693 [ doi:10.1107/S1600536804021324 ]

Bis(DL-methioninium) sulfate

S. Ramaswamy, B. Sridhar, V. Ramakrishnan and R. K. Rajaram

Online 11 September 2004

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.007 Å
R factor = 0.061
wR factor = 0.178
Data-to-parameter ratio = 12.7

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT052_ALERT_1_A (Proper) Absorption Correction Method Missing ..          ?

Alert level B
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       4.02 Ratio 
PLAT241_ALERT_2_B Check High   U(eq) as Compared to Neighbors  for         C5     
PLAT242_ALERT_2_B Check Low    U(eq) as Compared to Neighbors  for        S1'     
PLAT432_ALERT_2_B Short Inter X...Y Contact  O22    ..  C1      ..       2.81 Ang.  

Alert level C
WEIGH01_ALERT_1_C  Extra text has been found in the
            _refine_ls_weighting_scheme field. This should be in the
            _refine_ls_weighting_details field.
            Weighting scheme given as calc w=1/[\s^2^(Fo^2^)+(0.0850P)^2^+13.3806P
            Weighting scheme identified as calc
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.55 Ratio 
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors  for         C4     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors  for         S1     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors  for         S2     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors  for         S3     
PLAT301_ALERT_3_C Main Residue  Disorder .........................      21.00 Perc. 
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          7       
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) .       1.27 Ratio 

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

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