(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2003). E59, m1115-m1117 [ doi:10.1107/S1600536803025182 ]

1-(2-Bromobenzyl)pyridinium bis(maleodinitriledithiolato)nickelate(III)

X.-M. Ren, J.-L. Xie, Y.-Z. Li and Q.-J. Meng

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.007 Å
R factor = 0.047
wR factor = 0.120
Data-to-parameter ratio = 14.4

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          7       
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C1     -   C2       =       1.48 Ang.  
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C3     -   C4       =       1.48 Ang.  
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C5     -   C6       =       1.47 Ang.  
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C7     -   C8       =       1.47 Ang.  
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C1'    -   C2'      =       1.49 Ang.  
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C3'    -   C4'      =       1.48 Ang.  
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C5'    -   C6'      =       1.49 Ang.  
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C7'    -   C8'      =       1.47 Ang.  
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C1"    -   C2"      =       1.47 Ang.  
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C3"    -   C4"      =       1.47 Ang.  
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C5"    -   C6"      =       1.49 Ang.  
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C7"    -   C8"      =       1.47 Ang.  
PLAT431_ALERT_2_C Short Inter HL..A Contact  Br1    ..  S4       =       3.59 Ang.  
PLAT431_ALERT_2_C Short Inter HL..A Contact  Br1'   ..  S2"      =       3.59 Ang.  

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
  16 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
  14 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion