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Acta Cryst. (2012). E68, o65  [ doi:10.1107/S1600536811052147 ]

5-Amino-1-(4-nitrophenyl)-1H-pyrazole-3-carbonitrile

Q.-H. Jiang, Q. He, J.-Q. Zhang, Y. Yang and R. Wan

Online 10 December 2011


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Alert level C PLAT031_ALERT_4_C Refined Extinction Parameter within Range ...... 2.833 Sigma PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) ..... 6.14 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0051 Ang PLAT414_ALERT_2_C Short Intra D-H..H-X H4B .. H5A .. 1.99 Ang. PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 1 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 15
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 25.40 From the CIF: _reflns_number_total 951 Count of symmetry unique reflns 969 Completeness (_total/calc) 98.14% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 0 Fraction of Friedel pairs measured 0.000 Are heavy atom types Z>Si present no PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K PLAT371_ALERT_2_G Long C(sp2)-C(sp1) Bond C9 - C10 ... 1.43 Ang.
0 ALERT level A = Most likely a serious problem - resolve or explain 0 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 2 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 2 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

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