(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o1661-o1663 [ doi:10.1107/S1600536804021075 ]

3,5-Lutidinium-2-chloro-4-nitrobenzoate-2-chloro-4-nitrobenzoic acid (1/1/1)

H. Ishida, B. Rahman and S. Kashino

Online 4 September 2004

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.005 Å
R factor = 0.059
wR factor = 0.167
Data-to-parameter ratio = 16.4

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT430_ALERT_2_B Short Inter D...A Contact  O1     ..  N1      ..       2.85 Ang.  

Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.12       
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.12       
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.51       
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          5       
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C1     -   C7     ...       1.53 Ang.  
PLAT431_ALERT_2_C Short Inter HL..A Contact  Cl2    ..  O1      ..       3.12 Ang.  
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          3       
              C7 H3 Cl N O4                                                     

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   8 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
   6 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
   1 ALERT type 4 Improvement, methodology, query or suggestion