(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, m3012-m3013 [ doi:10.1107/S1600536806042656 ]

(4-Carboxynaphthalene-1-carboxylato)bis[4-(1H-1,3,7,8-tetraazacyclopenta[l]phenanthren-2-yl)phenol]zinc(II) 4-carboxynaphthalene-1-carboxylate dihydrate

Q.-W. Wang, Z.-X. Yu, Q.-L. Meng and X.-H. Zhao

Online 25 October 2006

Key indicators

Single-crystal X-ray study
T = 292 K
Mean (C-C) = 0.005 Å
R factor = 0.062
wR factor = 0.163
Data-to-parameter ratio = 15.1

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT094_ALERT_2_B Ratio of Maximum / Minimum Residual Density ....       4.36      
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C44     

Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.71 Ratio
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C56     
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          4      

   0 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
   4 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
   1 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check