(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, m3122-m3124 [ doi:10.1107/S160053680604400X ]

Di--sulfato-bis[diaqua(dipyrido[3,2-a:2',3'-c]phenazine)iron(II)] monohydrate

C.-B. Li, E.-J. Dong, W. Fang, B. Liu and Y.-W. Li

Online 27 October 2006

Key indicators

Single-crystal X-ray study
T = 292 K
Mean (C-C) = 0.009 Å
R factor = 0.065
wR factor = 0.109
Data-to-parameter ratio = 12.9

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT415_ALERT_2_B Short Inter D-H..H-X       HW5B   ..  H25     ..       1.99 Ang. 
PLAT420_ALERT_2_B D-H Without Acceptor       O5W    -   HW5B   ...          ?      

Alert level C
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         43 Perc.
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97      
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          9      
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         98     
            O2W -FE1 -O1  -S1     84.00  4.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        107     
            O3W -FE2 -O5  -S2   -148.00  3.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        147     
            O2  -FE1 -N2  -C1     91.60  1.10   2.767   1.555   1.555   1.555  
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        152     
            O2  -FE1 -N2  -C18   -85.20  1.10   2.767   1.555   1.555   1.555  
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        163     
            O8  -FE2 -N5  -C31  -154.80  1.10   2.657   1.555   1.555   1.555  
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        168     
            O8  -FE2 -N5  -C51    27.30  1.50   2.657   1.555   1.555   1.555  
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........         10      

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

   0 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
   3 ALERT type 3 Indicator that the structure quality may be low
   7 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check