(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2008). E64, m1 [ doi:10.1107/S1600536807061673 ]

{Tris[2-(imidazol-2-ylmethylimino)ethyl]methylammonium}iron(II) tris(perchlorate) dihydrate

G. A. Brewer, J. P. Jasinski and R. J. Butcher

Online 6 December 2007

Key indicators

Single-crystal X-ray study
T = 173 K
Mean (C-C) = 0.003 Å
R factor = 0.041
wR factor = 0.108
Data-to-parameter ratio = 19.1

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT417_ALERT_2_B Short Inter D-H..H-D       H1W1   ..  H3BB    ..       1.94 Ang. 
PLAT420_ALERT_2_B D-H Without Acceptor       O1W    -   H1W1   ...          ?      
PLAT432_ALERT_2_B Short Inter X...Y Contact  O23    ..  C3A     ..       2.86 Ang. 
PLAT432_ALERT_2_B Short Inter X...Y Contact  O33    ..  C3B     ..       2.89 Ang. 

Alert level C
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        Cl1     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        Cl2     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        Cl3     
PLAT432_ALERT_2_C Short Inter X...Y Contact  O23    ..  C       ..       3.01 Ang. 
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........         31      
PLAT731_ALERT_1_C Bond    Calc     0.87(4), Rep   0.866(19) ......       2.11 su-Ra
              O1W  -H1W1    1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     0.80(5), Rep   0.807(19) ......       2.63 su-Ra
              O1W  -H1W2    1.555   1.555                                      
PLAT735_ALERT_1_C D-H     Calc     0.80(5), Rep   0.807(19) ......       2.63 su-Ra
              O1W  -H2#     1.555   1.555                                      

Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          6      

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

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   5 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
   4 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check