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Acta Cryst. (2013). E69, o1001-o1002  [ doi:10.1107/S1600536813014438 ]

Calixarene-based molecular capsule from olefin metathesis

S. T. Hailu, R. J. Butcher, P. F. Hudrlik and A. M. Hudrlik


Key indicators

checkCIF/PLATON results

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Alert level A PLAT410_ALERT_2_A Short Intra H...H Contact H14A .. H33C .. 1.77 Ang.
Author Response: This structure contained disordered groups. The contact is between H atoms in different components of the disorder.

Alert level B DIFMX01_ALERT_2_B The maximum difference density is > 0.1*ZMAX*1.00 _refine_diff_density_max given = 1.034 Test value = 0.800 PLAT021_ALERT_4_B Ratio Unique / Expected Reflections too High ... 1.569 PLAT094_ALERT_2_B Ratio of Maximum / Minimum Residual Density .... 4.38 PLAT097_ALERT_2_B Large Reported Max. (Positive) Residual Density 1.03 eA-3 PLAT410_ALERT_2_B Short Intra H...H Contact H26A .. H33B .. 1.83 Ang.
Author Response: This structure contained disordered groups. The contact is between H atoms in different components of the disorder.

Alert level C DIFMX02_ALERT_1_C The maximum difference density is > 0.1*ZMAX*0.75 The relevant atom site should be identified. PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0051 Ang PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 8.032 PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 2.014 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 7
Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 16 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT063_ALERT_4_G Crystal Size Likely too Large for Beam Size .... 0.87 mm PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large. 0.14 PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 20 % PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 3 PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms .... ! PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 10 PLAT870_ALERT_4_G ALERTS Related to Twinning Effects Suppressed .. ! PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 164 PLAT931_ALERT_5_G Check Twin Law ( 1 0 0)[ ] Estimated BASF 0.40
1 ALERT level A = Most likely a serious problem - resolve or explain 5 ALERT level B = A potentially serious problem, consider carefully 5 ALERT level C = Check. Ensure it is not caused by an omission or oversight 11 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 6 ALERT type 3 Indicator that the structure quality may be low 5 ALERT type 4 Improvement, methodology, query or suggestion 3 ALERT type 5 Informative message, check
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Alert level A PUBL023_ALERT_1_A There is a mismatched ^ on line 169 15,20,46,51,64,69,74,79-octaoxatridecacyclo[32.28.8.8^3,28^.1^13,53^.1^22,\ If you require a ^ then it should be escaped with a \, i.e. \^ Otherwise there must be a matching closing ~, e.g. ^12^C PUBL023_ALERT_1_A There is a mismatched ^ on line 170 44^.0^9,14^.0^21,26^.0^38,70^.0^40,45^.0^52,57^.0^59,63^.0^7,80^.0^32,73^]\ If you require a ^ then it should be escaped with a \, i.e. \^ Otherwise there must be a matching closing ~, e.g. ^12^C
2 ALERT level A = Data missing that is essential or data in wrong format 0 ALERT level G = General alerts. Data that may be required is missing

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