Acta Cryst. (2012). E68, o2444
[ doi:10.1107/S1600536812031418 ]

A second monoclinic polymorph of N-[bis(morpholin-4-yl)phosphinoyl]-4-fluorobenzamide with the P2₁/n space group

A. Tarahhomi, M. Pourayoubi, M. Keikha, A. L. Rheingold and J. A. Golen

Key indicators

• Single-crystal X-ray study
• T = 100 K
• Mean (C-C) = 0.004 Å
• R factor = 0.056
• wR factor = 0.160
• Data-to-parameter ratio = 15.7

checkCIF/PLATON results

No syntax errors found




Alert level C
DIFMX01_ALERT_2_C  The maximum difference density is > 0.1*ZMAX*0.75
            _refine_diff_density_max given =      1.454
            Test value =      1.125
DIFMX02_ALERT_1_C  The maximum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
PLAT097_ALERT_2_C Large Reported Max.  (Positive) Residual Density       1.45 eA-3 
PLAT906_ALERT_3_C Large K value in the Analysis of Variance ......      2.349      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600          8      
PLAT975_ALERT_2_C Positive Residual Density at 0.91A from N3     .       0.75 eA-3 
PLAT975_ALERT_2_C Positive Residual Density at 0.82A from O6     .       0.64 eA-3 
PLAT975_ALERT_2_C Positive Residual Density at 0.78A from N4     .       0.57 eA-3 

Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite          4      
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT128_ALERT_4_G Alternate Setting of Space-group P21/c   .......      P21/n      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          2      
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600         13      

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

   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
   3 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check

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