(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2009). E65, o71 [ doi:10.1107/S1600536808041007 ]

4-(3-Ethoxy-4-hydroxystyryl)-1-methylpyridinium tosylate monohydrate

S. Murugavel, A. SubbiahPandi, C. Srikanth and S. Kalainathan

Online 10 December 2008

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.004 Å
R factor = 0.057
wR factor = 0.187
Data-to-parameter ratio = 18.3

checkCIF/PLATON results

No syntax errors found




Alert level C
            Value of measurement temperature given =   293.000
            Value of melting point given =     0.000
SHFSU01_ALERT_2_C  Test not performed. _refine_ls_shift/su_max and
            _refine_ls_shift/esd_max not present.
            Absolute value of the parameter shift to su ratio given   0.001
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.36      
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.82 Ratio
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C8     --  C9      ..       5.89 su   
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for          S     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C20     
PLAT245_ALERT_2_C U(iso) H6OB    Smaller than U(eq) O6      by ...       0.04 AngSq
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.14      
PLAT223_ALERT_4_C Large Solvent/Anion  H     Ueq(max)/Ueq(min) ...       3.20 Ratio

Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          3      
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K    
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          2      

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   9 ALERT level C = Check and explain
   4 ALERT level G = General alerts; check

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   8 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 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