(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2008). E64, m1600 [ doi:10.1107/S1600536808037793 ]

Bis[N-(2-hydroxyethyl)-N-methylglycinato]copper(II)

E. A. Buvaylo, V. N. Kokozay, O. Y. Vassilyeva and B. W. Skelton

Key indicators

Single-crystal X-ray study
T = 150 K
Mean (C-C) = 0.002 Å
R factor = 0.032
wR factor = 0.085
Data-to-parameter ratio = 37.2

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X)  Cu     --  O1      ..      10.40 su

Author Response: This alert may appear due to: 1. Incorrect atom assignment. Although Cu and Cd were used in the starting materials, refinement did not indicate any Cd present on the Cu site. 2.'Absorption' corrections using DELREF methods. Software using this method was not used.


Alert level C
            Value of measurement temperature given =   150.000
            Value of melting point given =     0.000
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.47      
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Cu     --  O2      ..       5.44 su

PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Cu     --  N1      ..       5.30 su


Alert level G
PLAT793_ALERT_4_G The Model has Chirality at N1      (Verify) ....          R      

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

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   4 ALERT type 2 Indicator that the structure model may be wrong or deficient
   0 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