[Open access]

[Contents scheme]

Acta Cryst. (2013). E69, m242-m243
[ doi:10.1107/S1600536813008453 ]

(RC,SFe)-1-[3,5-Bis(trifluoromethyl)phenyl]-3-{1-[2-(diphenylphosphanyl)ferrocenyl]ethyl}thiourea (unknown solvate)

P.-F. Ma, X.-R. Zhang, J.-W. Ma, H. Chen and R. Jiang


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level C PLAT234_ALERT_4_C Large Hirshfeld Difference C1 -- C2 .. 0.20 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C23 -- C24 .. 0.17 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C32 -- C33 .. 0.20 Ang. PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C18 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C32 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C8 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C22 PLAT331_ALERT_2_C Small Average Phenyl C-C Dist. C22 -C27 1.36 Ang. PLAT331_ALERT_2_C Small Average Phenyl C-C Dist. C28 -C33 1.37 Ang. PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0102 Ang PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 8.147 PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 2.047 PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 2.833 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 2 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 the CIF ? PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............ 2 PLAT152_ALERT_1_G The Supplied and Calc. Volume s.1. Differ by ... 2 Units PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 14 Perc. PLAT606_ALERT_4_G VERY LARGE Solvent Accessible VOID(S) in Structure ! PLAT791_ALERT_4_G Note: The Model has Chirality at C11 (Verify) R PLAT869_ALERT_4_G ALERTS Related to the use of SQUEEZE Suppressed ! PLAT961_ALERT_5_G Dataset Contains no Negative Intensities ....... !
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 16 ALERT level C = Check. Ensure it is not caused by an omission or oversight 8 ALERT level G = General information/check it is not something unexpected 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 7 ALERT type 2 Indicator that the structure model may be wrong or deficient 7 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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