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Acta Cryst. (2012). E68, o206  [ doi:10.1107/S1600536811053797 ]

4-Nitroisophthalic acid

Y.-H. Luo and M.-L. Pan

Online 21 December 2011


Key indicators

checkCIF/PLATON results

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Alert level B PLAT934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW .gt. 10 Outliers . 1
Alert level C RFACR01_ALERT_3_C The value of the weighted R factor is > 0.25 Weighted R factor given 0.308 RINTA01_ALERT_3_C The value of Rint is greater than 0.12 Rint given 0.136 PLAT020_ALERT_3_C The value of Rint is greater than 0.12 ......... 0.136 PLAT084_ALERT_2_C High wR2 Value ................................. 0.31 PLAT230_ALERT_2_C Hirshfeld Test Diff for O1 -- N1 .. 6.0 su PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C1 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.2 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0086 Ang PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C1 - C2 ... 1.55 Ang. PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C7 - C8 ... 1.54 Ang. PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 2 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 2 PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L= 0.600 11 PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF .... 1
Alert level G PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large. 0.12 PLAT154_ALERT_1_G The su's on the Cell Angles are Equal .......... 0.03000 Deg. PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 8
0 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 15 ALERT level C = Check. Ensure it is not caused by an omission or oversight 6 ALERT level G = General information/check it is not something unexpected 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 9 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

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