(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o777-o778 [ doi:10.1107/S1600536804008190 ]

9,10-Bis(propylammoniomethyl)anthracene dichloride

Q.-X. Liu, H.-B. Song and Z.-M. Li

Online 17 April 2004

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.008 Å
R factor = 0.060
wR factor = 0.175
Data-to-parameter ratio = 16.4

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT026_ALERT_3_B Ratio Observed / Unique Reflections too Low ....         35 Perc. 
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C2     -   C3      ..       8.32 su    

Alert level C
RINTA01_ALERT_3_C  The value of Rint is greater than 0.10
            Rint given   0.105
PLAT020_ALERT_3_C The value of Rint is greater than 0.10 .........       0.10       
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.92 Ratio 
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....         C2     
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          8       
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C2     -   C3     ...       1.43 Ang.  
PLAT410_ALERT_2_C Short Intra H...H Contact  H10A   ..  H19B    ..       1.91 Ang.  

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

   2 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
   4 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion