[Open access]

[Contents scheme]

Acta Cryst. (2014). E70, o625-o626
[ doi:10.1107/S1600536814009362 ]

Four-layered [3.3]meta­cyclo­phane with ethene­tetra­carbo­nitrile

M. Shibahara, M. Watanabe, K. Goto and T. Shinmyozu


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level B DIFMX01_ALERT_2_B The maximum difference density is > 0.1*ZMAX*1.00 _refine_diff_density_max given = 0.800 Test value = 0.700 PLAT097_ALERT_2_B Large Reported Max. (Positive) Residual Density 0.80 eA-3
Alert level C DIFMX02_ALERT_1_C The maximum difference density is > 0.1*ZMAX*0.75 The relevant atom site should be identified. PLAT230_ALERT_2_C Hirshfeld Test Diff for C7 -- C8 .. 5.3 su PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 2.186 Check PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 6 Why ?
Alert level G PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF Please Do ! PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ Please Check PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large. 0.13 Why ? PLAT301_ALERT_3_G Main Residue Disorder ............ Percentage = 6 Note PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 42 Check C22 -C24 -C23 1.555 1.555 1.555 37.50 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 45 Check C22 -C25 -C23 2.566 1.555 1.555 37.40 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 46 Check C26 -C26 -C27 2.655 1.555 2.655 44.20 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 52 Check C26 -C27 -C27 2.655 1.555 2.655 44.50 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 60 Check C26 -C28 -C27 1.555 1.555 2.655 38.33 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 63 Check C26 -C29 -C27 1.555 1.555 1.555 37.62 Deg. PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 9 Note
0 ALERT level A = Most likely a serious problem - resolve or explain 2 ALERT level B = A potentially serious problem, consider carefully 4 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 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 4 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 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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