[Open access]

[Contents scheme]

Acta Cryst. (2012). E68, o2689
[ doi:10.1107/S1600536812034800 ]

4-Bromo-1H-pyrrole-2-carboxylic acid

L. Zheng, F. Hu, X. C. Zeng and K. P. Li


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level B PLAT230_ALERT_2_B Hirshfeld Test Diff for O2 -- C5 .. 9.0 su PLAT245_ALERT_2_B U(iso) H2 Smaller than U(eq) O2 by ... 0.060 AngSq PLAT245_ALERT_2_B U(iso) H2' Smaller than U(eq) O2 by ... 0.064 AngSq
Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.977 PLAT222_ALERT_3_C Large Non-Solvent H Uiso(max)/Uiso(min) .. 5.6 Ratio PLAT420_ALERT_2_C D-H Without Acceptor N1 - H1 ... ? PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 2 PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF .... 1 PLAT976_ALERT_2_C Negative Residual Density at 0.52A from O2 . -0.46 eA-3
Alert level G PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............ 3 PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 30
0 ALERT level A = Most likely a serious problem - resolve or explain 3 ALERT level B = A potentially serious problem, consider carefully 6 ALERT level C = Check. Ensure it is not caused by an omission or oversight 5 ALERT level G = General information/check it is not something unexpected 2 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 4 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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