(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2008). E64, m614-m615 [ doi:10.1107/S1600536808008234 ]

Low-temperature phase of hexaguanidinium heptamolybdate monohydrate

S. Reinoso, M. H. Dickman, A. Praetorius and U. Kortz*

Online 2 April 2008

Key indicators

Single-crystal X-ray study
T = 173 K
Mean (N-C) = 0.007 Å
R factor = 0.054
wR factor = 0.165
Data-to-parameter ratio = 31.3

checkCIF/PLATON results

No syntax errors found




Alert level B
RINTA01_ALERT_3_B  The value of Rint is greater than 0.15
            Rint given   0.150

Alert level C
PLAT020_ALERT_3_C The value of Rint is greater than 0.10 .........       0.15      
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Mo5    -   O45     ..       5.85 su   
PLAT432_ALERT_2_C Short Inter X...Y Contact  O1B    ..  C5      ..       2.99 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  O7B    ..  C6      ..       2.98 Ang. 
PLAT480_ALERT_4_C Long H...A H-Bond Reported H15B   ..  O34     ..       2.62 Ang. 
PLAT480_ALERT_4_C Long H...A H-Bond Reported H22A   ..  O6B     ..       2.64 Ang. 
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          4      
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2      
              C H6 N3                                                          
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          5      
              C H6 N3                                                          
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          6      
              C H6 N3                                                          
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          8      
              H2 O                                                             

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

   0 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
   7 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check