(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2012). E68, o225 [ doi:10.1107/S1600536811054432 ]

Methylammonium tetrafluoridoborate 18-crown-6 clathrate

Y. Jin

Online 23 December 2011

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.006 Å
Disorder in solvent or counterion
R factor = 0.073
wR factor = 0.226
Data-to-parameter ratio = 17.1

checkCIF/PLATON results

No syntax errors found




Alert level C
CELLV02_ALERT_1_C  The supplied cell volume s.u. differs from that
            calculated from the cell parameter s.u.'s by > 2
            Calculated cell volume su =      17.15
            Cell volume su given      =      14.00
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         48 Perc.
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings  Differ          ?
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C5     --  C6      ..        6.0 su   
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C10     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         O3     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         O4     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         O5     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of          B1     
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds ...............     0.0062 Ang  
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          6      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600         11      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600          2      

Alert level G
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............          3      
PLAT152_ALERT_1_G The Supplied and Calc. Volume s.u. Differ by ...          3 Units
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K    
PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ...................         57 Perc.
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... #          8     
              F4   -B1   -F4'     1.555   1.555   1.555             21.90 Deg. 
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... #         13     
              F1   -B1   -F1'     1.555   1.555   1.555             36.90 Deg. 
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....          !

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

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