(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2010). E66, m628 [ doi:10.1107/S1600536810016168 ]

Tris(ethylenediamine)cobalt(II) sulfate

B. Yotnoi, A. Seeharaj, Y. Chimupala and A. Rujiwatra

Online 8 May 2010

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.003 Å
Disorder in main residue
R factor = 0.028
wR factor = 0.069
Data-to-parameter ratio = 14.6

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT242_ALERT_2_A Check Low       Ueq as Compared to Neighbors for         S1

Author Response: The sulfate unit is highly disordered about the 2<i>c</i> site, and this should be responsible for the significantly higher Ueq for surrounding O atoms compared to the centered S1 atom.


Alert level C
PLAT420_ALERT_2_C D-H Without Acceptor       N1     -   H1A    ...          ?      
PLAT420_ALERT_2_C D-H Without Acceptor       N1     -   H1B    ...          ?      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600         32      
PLAT950_ALERT_1_C Reported and Calculated Hmax Values Differ by ..          3      
PLAT951_ALERT_1_C Reported and Calculated Kmax Values Differ by ..          2      

Alert level G
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
           From the CIF: _diffrn_reflns_theta_max           31.01
           From the CIF: _reflns_number_total                688
           From the CIF: _diffrn_reflns_limit_ max hkl   10.   11.   13.
           From the CIF: _diffrn_reflns_limit_ min hkl   -8.  -11.  -11.
           TEST1: Expected hkl limits for theta max
           Calculated maximum hkl   13.   13.   13.
           Calculated minimum hkl  -13.  -13.  -13.
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................      14.00 Perc.
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         16      
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....          !

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

   3 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
   2 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check