[Open access]

[Contents scheme]

Acta Cryst. (2013). E69, o365-o366
[ doi:10.1107/S1600536813003498 ]

3,7,11-Tris{4-[(1R,3S,4S)-neomenthyloxy]phenyl}tri[1,2,4]triazolo[4,3-a:4',3'-c:4'',3''-e][1,3,5]triazine-chloroform-ethanol (1/1/1)

K. Herget, D. Schollmeyer and H. Detert


Key indicators

checkCIF/PLATON results

No syntax errors found



Alert level A PLAT026_ALERT_3_A Ratio Observed / Unique Reflections too Low .... 26 Perc.
Author Response: Diffracting power of the crystal is very poor.

Alert level B PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for C60 PLAT340_ALERT_3_B Low Bond Precision on C-C Bonds ............... 0.0117 Ang
Alert level C GOODF01_ALERT_2_C The least squares goodness of fit parameter lies outside the range 0.80 <> 2.00 Goodness of fit given = 0.783 RINTA01_ALERT_3_C The value of Rint is greater than 0.12 Rint given 0.168 PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.5 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Uiso(max)/Uiso(min) .. 4.2 Ratio PLAT234_ALERT_4_C Large Hirshfeld Difference O39 -- C36 .. 0.16 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference N5 -- C4 .. 0.16 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference N10 -- C11 .. 0.16 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C17 -- C18 .. 0.16 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C30 -- C31 .. 0.17 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C35 -- C36 .. 0.16 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C42 -- C43 .. 0.18 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C45 -- C47 .. 0.17 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C59 -- C60 .. 0.18 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C62 -- C64 .. 0.18 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C64 -- C65 .. 0.19 Ang. PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C17 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C26 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C25 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C30 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C64 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of C1L PLAT334_ALERT_2_C Small Average Benzene C-C Dist. C16 -C21 1.37 Ang. PLAT410_ALERT_2_C Short Intra H...H Contact H52 .. H57 .. 1.99 Ang. PLAT411_ALERT_2_C Short Inter H...H Contact H34 .. H42 .. 2.08 Ang. PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 7 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 9
Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 3 PLAT003_ALERT_2_G Number of Uiso or Uij Restrained Atom Sites .... 4 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............ 1 PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 2 Perc. PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ................... 14 Perc. PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 6 PLAT791_ALERT_4_G Note: The Model has Chirality at C23 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C25 (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C28 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C40 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C42 (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C45 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C57 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C62 (Verify) S PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 26 PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 51
1 ALERT level A = Most likely a serious problem - resolve or explain 2 ALERT level B = A potentially serious problem, consider carefully 26 ALERT level C = Check. Ensure it is not caused by an omission or oversight 17 ALERT level G = General information/check it is not something unexpected 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 13 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 23 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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