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Acta Cryst. (2012). E68, o25  [ doi:10.1107/S1600536811050665 ]

(1H-Benzimidazol-2-yl)methanaminium perchlorate-18-crown-6-water (1/1/1)

S.-W. Sun

Online 3 December 2011


Key indicators

checkCIF/PLATON results

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Alert level B PLAT934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW .gt. 10 Outliers . 1
Alert level C PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low .... 49 Perc. PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings Differ ? PLAT230_ALERT_2_C Hirshfeld Test Diff for O5 -- C2' .. 5.4 su PLAT230_ALERT_2_C Hirshfeld Test Diff for C1 -- C2' .. 6.8 su PLAT234_ALERT_4_C Large Hirshfeld Difference C1 -- C2 .. 0.18 Ang. PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for O1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for O2 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 O6 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of Cl1 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0067 Ang PLAT480_ALERT_4_C Long H...A H-Bond Reported H1WB .. CL1 .. 2.98 Ang. PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 8 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 .... ? PLAT128_ALERT_4_G Alternate Setting of Space-group P21/c ....... P21/n PLAT194_ALERT_1_G Missing _cell_measurement_reflns_used datum .... ? PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K PLAT242_ALERT_2_G Check Low Ueq as Compared to Neighbors for C2' PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 3 Perc. PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ................... 17 Perc. PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 4 PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 37 C2' -C1 -C2 1.555 1.555 1.555 9.00 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 104 H2B -C2' -H2'A 1.555 1.555 1.555 36.70 Deg.
0 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 16 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 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 9 ALERT type 2 Indicator that the structure model may be wrong or deficient 5 ALERT type 3 Indicator that the structure quality may be low 9 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

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