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[Contents scheme]

Acta Cryst. (2013). E69, o690
[ doi:10.1107/S1600536813008684 ]

5,11,17,23-Tetrakis(1,1-dimethylethyl)-26,28-dihydroxycalix[4]arene-25,27-monothiacrown-3

D.-X. Xie and D.-L. An


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level B PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 5.1 Ratio PLAT230_ALERT_2_B Hirshfeld Test Diff for C5 -- C6 .. 9.0 su PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for C2 PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C37 PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C45
Alert level C PLAT213_ALERT_2_C Atom C38 has ADP max/min Ratio ..... 3.3 prola PLAT222_ALERT_3_C Large Non-Solvent H Uiso(max)/Uiso(min) .. 5.6 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for C1 -- C2 .. 6.8 su PLAT230_ALERT_2_C Hirshfeld Test Diff for C7 -- C8 .. 5.4 su PLAT230_ALERT_2_C Hirshfeld Test Diff for C45 -- C48 .. 5.2 su PLAT230_ALERT_2_C Hirshfeld Test Diff for C49 -- C50' .. 5.2 su PLAT234_ALERT_4_C Large Hirshfeld Difference C45 -- C46 .. 0.17 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C49 -- C51 .. 0.19 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C49 -- C51' .. 0.20 Ang. PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C4 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 C41 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C49 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0064 Ang PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C6 - C7 ... 1.43 Ang. PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 3.188 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 2
Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 17 PLAT003_ALERT_2_G Number of Uiso or Uij Restrained Atom Sites .... 13 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large. 0.12 PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 5 Perc. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 225 C50' -C49 -C50 1.555 1.555 1.555 42.00 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 248 H50B -C50 -H50D 1.555 1.555 1.555 33.50 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 251 H50A -C50 -H50E 1.555 1.555 1.555 27.10 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 258 H50C -C50 -H51D 1.555 1.555 1.555 24.40 Deg. PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 78 PLAT916_ALERT_2_G Hooft y and Flack x Parameter values differ by . 0.20
0 ALERT level A = Most likely a serious problem - resolve or explain 5 ALERT level B = A potentially serious problem, consider carefully 17 ALERT level C = Check. Ensure it is not caused by an omission or oversight 13 ALERT level G = General information/check it is not something unexpected 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 19 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 7 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

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