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Acta Cryst. (2013). E69, o1041  [ doi:10.1107/S1600536813014852 ]

4-(5-{2-[5-(4-Cyanophenyl)-3-methylthiophen-2-yl]-3,3,4,4,5,5-hexafluorocyclopent-1-en-1-yl}-4-methylthiophen-2-yl)benzonitrile chloroform hemisolvate

G. A. El-Hiti, K. Smith, A. Masmali, A. A. Balakit and B. M. Kariuki


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Alert level C PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0048 Ang PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C10 - C12 ... 1.37 Ang. PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C18 - C19 ... 1.38 Ang. PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 13.737 PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 2.553 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 8 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 12 PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF .... 1
Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 30 PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ... 9 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ ? PLAT045_ALERT_1_G Calculated and Reported Z Differ by ............ 0.25 Ratio PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 7.30 PLAT242_ALERT_2_G Check Low Ueq as Compared to Neighbors for C16 PLAT242_ALERT_2_G Check Low Ueq as Compared to Neighbors for C15A PLAT242_ALERT_2_G Check Low Ueq as Compared to Neighbors for C16A PLAT244_ALERT_4_G Low 'Solvent' Ueq as Compared to Neighbors of C30A PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 28 % PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ................... 100 % PLAT371_ALERT_2_G Long C(sp2)-C(sp1) Bond C1 - C2 ... 1.45 Ang. PLAT371_ALERT_2_G Long C(sp2)-C(sp1) Bond C26 - C29 ... 1.44 Ang. PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 2 C2 H2 Cl6 PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 3 C2 H2 Cl6 PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms .... ! PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 92 PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 21
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 8 ALERT level C = Check. Ensure it is not caused by an omission or oversight 19 ALERT level G = General information/check it is not something unexpected 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 10 ALERT type 2 Indicator that the structure model may be wrong or deficient 8 ALERT type 3 Indicator that the structure quality may be low 5 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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