(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2010). E66, o1979-o1980 [ doi:10.1107/S1600536810026565 ]

Opipramol dipicrate

J. P. Jasinski, A. E. Pek, B. P. Siddaraju, H. S. Yathirajan and B. Narayana

Online 10 July 2010

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.002 Å
R factor = 0.049
wR factor = 0.123
Data-to-parameter ratio = 16.0

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 =      0.636
            Test value =      0.600
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       0.64 eA-3 
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       3.20 Ratio
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O5B    --  N3B     ..       5.78 su   
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        N1A     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.01      
PLAT430_ALERT_2_C Short Inter D...A Contact  O3B    ..  O3B     ..       2.87 Ang. 
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          1      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600         17      
PLAT480_ALERT_4_C Long H...A H-Bond Reported H4B    ..  O2A     ..       2.65 Ang. 
PLAT480_ALERT_4_C Long H...A H-Bond Reported H5B    ..  O5B     ..       2.71 Ang. 
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600        981      
PLAT952_ALERT_1_C Reported and Calculated Lmax Values Differ by ..          2      

Alert level G
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
           From the CIF: _diffrn_reflns_theta_max           31.12
           From the CIF: _reflns_number_total              10692
           From the CIF: _diffrn_reflns_limit_ max hkl   10.   17.   30.
           From the CIF: _diffrn_reflns_limit_ min hkl  -10.  -16.    0.
           TEST1: Expected hkl limits for theta max
           Calculated maximum hkl   10.   17.   32.
           Calculated minimum hkl  -10.  -17.  -32.
PLAT432_ALERT_2_G Short Inter X...Y Contact  O1A    ..  C6      ..       3.02 Ang. 

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

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