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Acta Cryst. (2012). E68, o225  [ doi:10.1107/S1600536811054432 ]

Methylammonium tetrafluoridoborate 18-crown-6 clathrate

Y. Jin

Online 23 December 2011


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checkCIF/PLATON results

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Alert level C CELLV02_ALERT_1_C The supplied cell volume s.u. differs from that calculated from the cell parameter s.u.'s by > 2 Calculated cell volume su = 17.15 Cell volume su given = 14.00 PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low .... 48 Perc. PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings Differ ? PLAT230_ALERT_2_C Hirshfeld Test Diff for C5 -- C6 .. 6.0 su PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C10 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for O3 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for O4 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for O5 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of B1 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0062 Ang PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 6 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 11 PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L= 0.600 2
Alert level G PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............ 3 PLAT152_ALERT_1_G The Supplied and Calc. Volume s.u. Differ by ... 3 Units PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ................... 57 Perc. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 8 F4 -B1 -F4' 1.555 1.555 1.555 21.90 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 13 F1 -B1 -F1' 1.555 1.555 1.555 36.90 Deg. PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms .... !
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 13 ALERT level C = Check. Ensure it is not caused by an omission or oversight 9 ALERT level G = General information/check it is not something unexpected 5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 5 ALERT type 2 Indicator that the structure model may be wrong or deficient 4 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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