(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o3540-o3542 [ doi:10.1107/S1600536805031053 ]

5-Carboxylato-5-hydroxy-4-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-1,1-dimethyl-4,5-dihydro-1H-pyrazol-1-ium monohydrate

S. Demir, M. Dinçer, I. Yildirim and A. Kayademir

Online 5 October 2005

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.003 Å
R factor = 0.047
wR factor = 0.130
Data-to-parameter ratio = 14.6

checkCIF/PLATON results

No syntax errors found




Alert level C
DIFMX01_ALERT_2_C  The maximum difference density is > 0.1*ZMAX*0.75
            _refine_diff_density_max given =      0.710
            Test value =      0.600
DIFMX02_ALERT_1_C  The maximum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.15       
PLAT097_ALERT_2_C Maximum (Positive) Residual Density ............       0.71 e/A   3
PLAT480_ALERT_4_C Long H...A H-Bond Reported H21B   ..  CG1     ..       3.01 Ang.  

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

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   3 ALERT type 2 Indicator that the structure model may be wrong or deficient
   0 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion