[Open access]

[Contents scheme]

Acta Cryst. (2012). E68, o2327
[ doi:10.1107/S1600536812029406 ]

Ethane-1,2-diaminium bis(4-carboxy-2-propyl-1H-imidazole-5-carboxyate) monohydrate

Y.-M. Ying, T. Zhang, G.-R. Yang and N. Ma


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level C PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings Differ ? PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C7 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0045 Ang PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C6 - C7 ... 1.43 Ang. PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.595 15
Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 4 PLAT003_ALERT_2_G Number of Uiso or Uij Restrained Atom Sites .... 4 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............ 5 PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large. 0.11 PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 5 Perc. PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 3 PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 3 H2 O PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 34 PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still 48 Perc. PLAT961_ALERT_5_G Dataset Contains no Negative Intensities ....... !
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 5 ALERT level C = Check. Ensure it is not caused by an omission or oversight 11 ALERT level G = General information/check it is not something unexpected 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 5 ALERT type 2 Indicator that the structure model may be wrong or deficient 5 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion 3 ALERT type 5 Informative message, check

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