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Acta Cryst. (2010). E66, o459-o460  [ doi:10.1107/S1600536810002564 ]

4,7-Phenanthrolinium perchlorate-5-methyl-1,2,4-triazolo[1,5-a]pyrimidin-7(4H)-one-water (1/1/2)

A. B. Caballero, M. Quirós and J. M. Salas

Online 27 January 2010


Key indicators

checkCIF/PLATON results

No syntax errors found



Alert level A PLAT242_ALERT_2_A Check Low Ueq as Compared to Neighbors for Cl
Author Response: It is normal for a perchlorate anion that the oxygen atoms display a thermal motion much larger than the chlorine atom.

Alert level C PLAT430_ALERT_2_C Short Inter D...A Contact O4 .. N8 .. 2.90 Ang. PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 13 PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings Differ ? PLAT731_ALERT_1_C Bond Calc 0.81(3), Rep 0.816(10) ...... 3.00 su-Ra O1W -H11W 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.82(3), Rep 0.819(10) ...... 3.00 su-Ra O1W -H12W 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.82(3), Rep 0.818(10) ...... 3.00 su-Ra O2W -H21W 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.81(3), Rep 0.816(10) ...... 3.00 su-Ra O1W -H11W 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.82(3), Rep 0.819(10) ...... 3.00 su-Ra O1W -H12W 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.82(3), Rep 0.818(10) ...... 3.00 su-Ra O2W -H21W 1.555 1.555 PLAT736_ALERT_1_C H...A Calc 2.10(3), Rep 2.098(11) ...... 2.73 su-Ra H12W -O2W 1.555 4.565 PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L= 0.600 428
Alert level G PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 4 PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 4
1 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 11 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 8 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

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