Acta Cryst. (2004). E60, o1722-o1724  [ doi:10.1107/S1600536804021877 ]

DL-Valine DL-valinium picrate

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

Online 11 September 2004

Key indicators

• Single-crystal X-ray study
• T = 293 K
• R factor = 0.058
• wR factor = 0.181
• Data-to-parameter ratio = 12.4

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT027_ALERT_3_B _diffrn_reflns_theta_full (too) Low ............      24.98 Deg.  
PLAT414_ALERT_2_B Short Intra D-H..H-X       H1A    ..  H5F     ..       1.86 Ang.  
PLAT432_ALERT_2_B Short Inter X...Y Contact  O13    ..  C1      ..       2.90 Ang.  

Alert level C
DIFMX01_ALERT_2_C  The maximum difference density is > 0.1*ZMAX*0.75
            _refine_diff_density_max given =      0.648
            Test value =      0.600
DIFMX02_ALERT_1_C  The minimum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT097_ALERT_2_C Maximum (Positive) Residual Density ............       0.65 e/A   3
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT223_ALERT_4_C Large Solvent/Anion  H     Ueq(max)/Ueq(min) ...       3.12 Ratio 
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors  for        N12     
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          6       
PLAT432_ALERT_2_C Short Inter X...Y Contact  O13    ..  C2      ..       2.93 Ang.  
PLAT432_ALERT_2_C Short Inter X...Y Contact  O13    ..  C1'     ..       2.96 Ang.  
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........         17       

   0 ALERT level A = In general: serious problem
   3 ALERT level B = Potentially serious problem
  11 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
   7 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
   3 ALERT type 4 Improvement, methodology, query or suggestion

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