(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, m1084-m1086 [ doi:10.1107/S1600536804016186 ]

Bis(ethylenediammonium) tetra--oxo-tetrakis[(nitrilotriacetato)titanate(IV)] monohydrate

Q.-Z. Sun, Q.-H. Sun, H.-H. Zhang, C.-C. Huang, Y.-N. Cao and R.-Q. Sun

Online 9 July 2004

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.006 Å
Disorder in solvent or counterion
R factor = 0.050
wR factor = 0.124
Data-to-parameter ratio = 15.7

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT432_ALERT_2_B Short Inter X...Y Contact  C4     ..  O300    ..       2.74 Ang.  
PLAT432_ALERT_2_B Short Inter X...Y Contact  C26    ..  O100    ..       2.88 Ang.  

Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.98       
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT213_ALERT_2_C Atom O15     has ADP max/min Ratio .............       3.40 prolat
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       2.61 Ratio 
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       3.38 Ratio 
PLAT243_ALERT_4_C High Solvent U(eq) as Compared to Neighbors ....        C26     
PLAT244_ALERT_4_C Low Solvent  U(eq) as Compared to Neighbors ....        C25     
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................       9.00 Perc. 

   0 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
   8 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
   5 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
   3 ALERT type 4 Improvement, methodology, query or suggestion