(IUCr) Crystallography Journals Online checkcif report

Acta Cryst. (2007). E63, i59-i61 [ doi:10.1107/S1600536807003388 ]

Pentaamminechlorogallium(III) dichloride

H. Yamane, Y. Mikawa and C. Yokoyama

Online 31 January 2007

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (a-N) = 0.003 Å
R factor = 0.022
wR factor = 0.053
Data-to-parameter ratio = 14.1

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT352_ALERT_3_C Short   N-H Bond (0.87A)   N2     -   H4     ...       0.74 Ang. 
PLAT352_ALERT_3_C Short   N-H Bond (0.87A)   N2     -   H4_a   ...       0.74 Ang. 
PLAT420_ALERT_2_C D-H Without Acceptor       N1     -   H1     ...          ?      
PLAT420_ALERT_2_C D-H Without Acceptor       N2     -   H3     ...          ?      
PLAT420_ALERT_2_C D-H Without Acceptor       N3     -   H5     ...          ?      
PLAT480_ALERT_4_C Long H...A H-Bond Reported H1     ..  CL2     ..       3.10 Ang. 
PLAT480_ALERT_4_C Long H...A H-Bond Reported H3     ..  CL2     ..       3.20 Ang. 
PLAT480_ALERT_4_C Long H...A H-Bond Reported H5     ..  CL2     ..       3.04 Ang. 
PLAT480_ALERT_4_C Long H...A H-Bond Reported H9     ..  CL2     ..       2.86 Ang. 

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
  10 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
   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
   4 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check