(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o1097-o1099 [ doi:10.1107/S160053680500807X ]

2-Hydroxy-6-[(2-hydroxyphenylamino)methylene]cyclohexa-2,4-dienone

B. Kosar, C. Albayrak, M. Odabasoglu and O. Büyükgüngör

Online 25 March 2005

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.008 Å
R factor = 0.098
wR factor = 0.296
Data-to-parameter ratio = 17.4

checkCIF/PLATON results

No syntax errors found




Alert level B
DIFMX01_ALERT_2_B  The maximum difference density is > 0.1*ZMAX*1.00
            _refine_diff_density_max given =      0.883
            Test value =      0.800
PLAT026_ALERT_3_B Ratio Observed / Unique Reflections too Low ....         33 Perc. 
PLAT097_ALERT_2_B Maximum (Positive) Residual Density ............       0.88 e/A   3
PLAT415_ALERT_2_B Short Inter D-H..H-X       H5A    ..  H33B    ..       2.01 Ang.  
PLAT415_ALERT_2_B Short Inter D-H..H-X       H5B    ..  H33A    ..       2.03 Ang.  

Alert level C
DIFMX02_ALERT_1_C  The minimum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
RFACR01_ALERT_3_C  The value of the weighted R factor is > 0.25
            Weighted R factor given   0.296
RINTA01_ALERT_3_C  The value of Rint is greater than 0.10
            Rint given   0.113
PLAT020_ALERT_3_C The value of Rint is greater than 0.10 .........       0.11       
PLAT084_ALERT_2_C High R2 Value ..................................       0.30       
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       3.42       
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT199_ALERT_1_C Check the Reported cell_measurement_temperature         293       
PLAT200_ALERT_1_C Check the Reported cell_ambient_temperature ....        293       
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.09 Ratio 
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          8       
PLAT417_ALERT_2_C Short Inter D-H..H-D       H1A1   ..  H33B    ..       2.14 Ang.  
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          2       

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

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