[HTML version][PDF version][Article Abstract][CIF][3d view][Structure Factors][Supplementary Material][Issue contents]  [Open access]

[Contents scheme]

Acta Cryst. (2013). E69, o1009-o1010  [ doi:10.1107/S1600536813014827 ]

1,3-Alternate conformer 5,11,17,23-tetra-tert-butyl-25,26,27,28-tetrakis(4-methylsulfanylbenzyloxy)-2,8,14,20-tetrathiacalix[4]arene

Q. Gao, D. Xie and D. An


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level B PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for C41
Alert level C PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.5 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for C7 -- C8 .. 6.7 su PLAT230_ALERT_2_C Hirshfeld Test Diff for C42 -- C43 .. 5.7 su PLAT230_ALERT_2_C Hirshfeld Test Diff for C69 -- C70 .. 6.3 su PLAT234_ALERT_4_C Large Hirshfeld Difference C17 -- C19' .. 0.18 Ang. PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C49 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C67 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C68 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C7 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C17 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C27 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C37 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C42 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C45 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C53 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C61 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C66 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C69 PLAT334_ALERT_2_C Small Average Benzene C-C Dist. C42 -C47 1.36 Ang. PLAT334_ALERT_2_C Small Average Benzene C-C Dist. C66 -C71 1.37 Ang. PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0043 Ang PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 5.906 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 1 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 20 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 20 PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ... 37 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ ? PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large. 0.10 PLAT154_ALERT_1_G The su's on the Cell Angles are Equal .......... 0.00200 Deg. PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K PLAT230_ALERT_2_G Hirshfeld Test Diff for C27 -- C29 .. 5.6 su PLAT230_ALERT_2_G Hirshfeld Test Diff for C37 -- C39 .. 7.2 su PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 19 % PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ................... 100 % PLAT606_ALERT_4_G VERY LARGE Solvent Accessible VOID(S) in Structure ! PLAT773_ALERT_2_G Check long C-C Bond in CIF: C37 -- C38' . 1.73 Ang. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 110 C19 -C17 -C19' 1.555 1.555 1.555 27.20 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 112 C18' -C17 -C18 1.555 1.555 1.555 18.60 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 116 C20' -C17 -C20 1.555 1.555 1.555 20.80 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 175 C29 -C27 -C29' 1.555 1.555 1.555 31.40 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 177 C30' -C27 -C30 1.555 1.555 1.555 25.20 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 183 C28 -C27 -C28' 1.555 1.555 1.555 21.60 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 237 C40' -C37 -C40 1.555 1.555 1.555 25.50 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 301 S5 -C45 -S5' 1.555 1.555 1.555 10.00 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 328 S6 -C53 -S6' 1.555 1.555 1.555 15.50 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 355 S7' -C61 -S7 1.555 1.555 1.555 10.20 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 382 S8' -C69 -S8 1.555 1.555 1.555 12.70 Deg. PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 2 C H3 PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 3 C H3 PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 4 C H3 PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms .... ! PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 244 PLAT869_ALERT_4_G ALERTS Related to the use of SQUEEZE Suppressed ! PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 3 PLAT961_ALERT_5_G Dataset Contains no Negative Intensities ....... !
0 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 25 ALERT level C = Check. Ensure it is not caused by an omission or oversight 33 ALERT level G = General information/check it is not something unexpected 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 26 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 19 ALERT type 4 Improvement, methodology, query or suggestion 3 ALERT type 5 Informative message, check

Copyright © International Union of Crystallography
IUCr Webmaster