(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2012). E68, o2038-o2039
[ doi:10.1107/S1600536812025172 ]

Bis(3-azoniapentane-1,5-diaminium) cyclohexaphosphate dihydrate: a monoclinic polymorph

L. Khedhiri, S. Akriche, S. S. Al-Deyab and M. Rzaigui

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.002 Å
R factor = 0.034
wR factor = 0.099
Data-to-parameter ratio = 33.3

checkCIF/PLATON results

No syntax errors found




Alert level C
RADNW01_ALERT_1_C  The radiation wavelength lies outside the expected range
            for the supplied radiation type. Expected range 0.56080-0.56085
            Wavelength given =    0.56087
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings  Differ          ?
PLAT125_ALERT_4_C No '_symmetry_space_group_name_Hall' Given .....          ?
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          3      
PLAT918_ALERT_3_C Reflection(s) # with I(obs) much smaller I(calc)          3      
PLAT976_ALERT_2_C Negative Residual Density at 1.05A from N2     .      -0.49 eA-3 

Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite          3      
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............          8      
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K    
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          2      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          3      

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   6 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   7 ALERT level G = General information/check it is not something unexpected

   4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion
   2 ALERT type 5 Informative message, check