(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2003). E59, m916-m918 [ doi:10.1107/S1600536803020099 ]

Dichloro{methyl 4-[(1,4,7,10-tetraazacyclododec-1-yl)methyl]benzoate}cobalt(III) methylsulfate

J. R. Deschamps, D. A. Knight, E. R. Goldman, J. B. Delehanty and E. L. Chang

Online 18 September 2003

Key indicators

Single-crystal X-ray study
T = 103 K
Mean (C-C) = 0.003 Å
R factor = 0.034
wR factor = 0.098
Data-to-parameter ratio = 19.0

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT220_ALERT_2_A Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       4.80 Ratio

Author Response: The largest Ueq's are in the region of C20 to C23. This terminal group off of a phenyl ring doesn't interact with any other atoms in the crystal structure. Thus even in this low temperature structure the thermal paramertes increase towards the end of this chain although the elipsoids themselves are not disotted and have resonable orientations.

PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       6.12 Ratio

Author Response: (see above) these are the riding hydrogens on C23 in the group described above.


Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.99       
PLAT063_ALERT_3_C Crystal Probably too Large for Beam Size .......       0.61 mm    
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Co     -   Cl1      =       6.90 su    
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          3       

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