(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

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

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.003 Å
R factor = 0.054
wR factor = 0.152
Data-to-parameter ratio = 15.4

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