[Open access]

[Contents scheme]

Acta Cryst. (2013). E69, o1503
[ doi:10.1107/S1600536813024197 ]

1-(3-Carboxylatophenyl)-4,4'-bipyridin-1-ium dihydrate

M. Fan, Z. Yao, C. Li and Z. Fu


Key indicators

checkCIF/PLATON results

No syntax errors found



Alert level A PLAT738_ALERT_1_A D-H..A Calc 164(3), Rep 163.82(3) ...... 9.90 su-Ra O4 -H3 -O1 1.555 1.555 1.555 # 57 PLAT738_ALERT_1_A D-H..A Calc 174(3), Rep 173.69(4) ...... 9.90 su-Ra O3 -H1 -O2 1.555 1.555 1.555 # 57
Alert level B Crystal system given = triclinic PLAT934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW > 10 Outliers .... 5
Alert level C PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 4 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 5 PLAT918_ALERT_3_C Reflection(s) # with I(obs) much smaller I(calc) 5 PLAT939_ALERT_3_C Large Value of Not (SHELXL) Weight Optimized S . 39.05
Alert level G PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? Do ! PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large. 0.11 PLAT154_ALERT_1_G The su's on the Cell Angles are Equal .......... 0.03000 Deg. PLAT180_ALERT_4_G Check Cell Rounding: # of Values Ending with 0 = 3 PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 2 H2 O 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 ....... 4
2 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 4 ALERT level C = Check. Ensure it is not caused by an omission or oversight 7 ALERT level G = General information/check it is not something unexpected 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 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 3 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

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