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Acta Cryst. (2012). E68, o3243
[ doi:10.1107/S1600536812042857 ]

4-(2-Fluorobenzoyl)-1-[2-(4-hydroxyphenyl)-2-oxoethyl]piperazin-1-ium trifluoroacetate

F. Bian, Y. Jin, S. Chi, G. Shi and S. Xu


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level B PLAT920_ALERT_1_B Theta(Max) in CIF and FCF Differ by ........... 0.65 Deg. PLAT921_ALERT_1_B R1 in the CIF and FCF Differ by ............... 0.0118 PLAT922_ALERT_1_B wR2 in the CIF and FCF Differ by ............... 0.0142
Alert level C PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low .... 40 Perc. PLAT048_ALERT_1_C MoietyFormula Not Given ........................ ? PLAT230_ALERT_2_C Hirshfeld Test Diff for C17 -- C18 .. 5.5 su PLAT230_ALERT_2_C Hirshfeld Test Diff for C18 -- C19 .. 6.0 su PLAT234_ALERT_4_C Large Hirshfeld Difference C14 -- C19 .. 0.16 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C16 -- C17 .. 0.17 Ang. PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C19 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C14 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C15 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of C20 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of C21 PLAT334_ALERT_2_C Small Average Benzene C-C Dist. C14 -C19 1.36 Ang. PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0072 Ang PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 26.982 PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 4.412 PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 2.078 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 50 PLAT923_ALERT_1_C S values in the CIF and FCF Differ by ....... 0.099 PLAT926_ALERT_1_C Reported and Calculated R1 Differ by ......... -0.0043 PLAT927_ALERT_1_C Reported and Calculated wR2 Differ by ......... 0.0035 PLAT955_ALERT_1_C Reported and Actual Lmax Values in FCF Differ by 11
Alert level G REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values From the CIF: _diffrn_reflns_theta_max 25.35 From the CIF: _reflns_number_total 3824 From the CIF: _diffrn_reflns_limit_ max hkl 12. 11. 16. From the CIF: _diffrn_reflns_limit_ min hkl -12. 0. 0. TEST1: Expected hkl limits for theta max Calculated maximum hkl 12. 11. 26. Calculated minimum hkl -12. -11. -26. PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............ 2 PLAT128_ALERT_4_G Alternate Setting of Space-group P21/c ....... P21/n PLAT231_ALERT_4_G Hirshfeld Test (Solvent) C20 -- C21 .. 6.0 su PLAT952_ALERT_5_G Reported and Calculated Lmax Values Differ by .. 10
0 ALERT level A = Most likely a serious problem - resolve or explain 3 ALERT level B = A potentially serious problem, consider carefully 21 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 9 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 6 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 6 ALERT type 4 Improvement, methodology, query or suggestion 3 ALERT type 5 Informative message, check

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