(IUCr) Crystallography Journals Online checkcif report

Acta Cryst. (2003). E59, i142-i144 [ doi:10.1107/S1600536803021524 ]

Tetraamminehexabromodiscandium(III)

G. Meyer, N. Cesur and S. Bremm

Online 7 October 2003

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (Sc-N) = 0.010 Å
R factor = 0.039
wR factor = 0.081
Data-to-parameter ratio = 26.5

checkCIF/PLATON results

No syntax errors found




Alert level C
GOODF01_ALERT_2_C  The least squares goodness of fit parameter lies
            outside the range 0.80 <> 2.00
            Goodness of fit given =      0.700
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT420_ALERT_2_C D-H Without Acceptor       N11    -   H11B   ...          ?       
PLAT420_ALERT_2_C D-H Without Acceptor       N11    -   H11C   ...          ?       
PLAT420_ALERT_2_C D-H Without Acceptor       N12    -   H12A   ...          ?       
PLAT420_ALERT_2_C D-H Without Acceptor       N13    -   H13A   ...          ?       
PLAT420_ALERT_2_C D-H Without Acceptor       N13    -   H13B   ...          ?       
PLAT431_ALERT_2_C Short Inter HL..A Contact  Br1    ..  Br2      =       3.60 Ang.  

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

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   7 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
   0 ALERT type 4 Improvement, methodology, query or suggestion