(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, m1484-m1485 [ doi:10.1107/S1600536805020532 ]

(5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradecane-1,8-diacetato)cobalt(II) tetrahydrate

S.-F. Wang, B.-F. Ruan, H.-Q. Li, H.-L. Zhu and S. W. Ng

Online 6 July 2005

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (C-C) = 0.006 Å
R factor = 0.062
wR factor = 0.148
Data-to-parameter ratio = 19.4

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT417_ALERT_2_B Short Inter D-H..H-D       H3W2   ..  H4W2    ..       2.04 Ang.  
PLAT420_ALERT_2_B D-H Without Acceptor       O4W    -   H4W1   ...          ?       

Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.673     0.899
            Tmin(prime) and Tmax expected:      0.814     0.897
            RR(prime) =      0.825
            Please check that your absorption correction is appropriate.
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.82       
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Co1    -   O1      ..       6.22 su    
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Co1    -   O3      ..       5.47 su    
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Co1    -   N1      ..       6.07 su    
PLAT417_ALERT_2_C Short Inter D-H..H-D       H3W2   ..  H4W1    ..       2.10 Ang.  
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          8       

   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
   6 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion