[Open access]

[Contents scheme]

Acta Cryst. (2013). E69, o1674-o1675
[ doi:10.1107/S1600536813028250 ]

Bis(2,4,6-tri­amino-1,3,5-triazin-1-ium) 2-[bis­(carboxyl­atometh­yl)aza­nium­yl]acetate trihydrate

K. Hoxha and T. J. Prior


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level C PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0053 Ang. PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 3.889 Check PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 69 PLAT934_ALERT_3_C Number of (Iobs-Icalc)/SigmaW > 10 Outliers .... 1 Check
Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 10 Note PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF Please Do ! PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms .............. 15 Why ? PLAT021_ALERT_4_G Ratio Unique / Expected Reflections too High ... 2.863
Author Response: Appearance of this alert is to be expected as there were two domains due to non-merohedral twinning of the crystal. As a result, HKLF5 was used for refinement.
PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings  Differ     Please Check
PLAT072_ALERT_2_G SHELXL First  Parameter in WGHT Unusually Large.       0.14       
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          6       
PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd.  #          4       
              H2 O                                                              
PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd.  #          6       
              H2 O                                                              
PLAT860_ALERT_3_G Number of Least-Squares Restraints .............         10 Note  
PLAT870_ALERT_4_G ALERTS Related to Twinning Effects Suppressed ..          ! Info 
PLAT910_ALERT_3_G Missing # of FCF Reflections Below Th(Min) .....          1 Why ? 
PLAT931_ALERT_5_G Check Twin Law (       )[ 1 0  0] Estimated BASF       0.54       

0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 4 ALERT level C = Check. Ensure it is not caused by an omission or oversight 13 ALERT level G = General information/check it is not something unexpected 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 ALERT type 2 Indicator that the structure model may be wrong or deficient 6 ALERT type 3 Indicator that the structure quality may be low 5 ALERT type 4 Improvement, methodology, query or suggestion 3 ALERT type 5 Informative message, check

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