(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2010). E66, o674-o675 [ doi:10.1107/S1600536810006203 ]

Desipramine hydrochloride: a non-merohedrally twinned structure

J. P. Jasinski, R. J. Butcher, Q. N. M. Hakim Al-Arique, H. S. Yathirajan and A. R. Ramesha

Online 20 February 2010

Key indicators

Single-crystal X-ray study
T = 110 K
Mean (C-C) = 0.003 Å
R factor = 0.083
wR factor = 0.280
Data-to-parameter ratio = 78.8

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT910_ALERT_3_A Missing # of FCF Reflections Below Th(Min) .....         90      
PLAT021_ALERT_1_A Ratio Unique / Expected Reflections too High ...       2.41

Author Response: This structure was a psuedo-merohedral twin refined with SHELXL using an hklf 5 formated hkl file. Such files cannot be merged, hence the ratio of unique/expected reflections is 2.41.

PLAT924_ALERT_1_A The Reported and Calculated Rho(min) Differ by .       5.59 eA-3

Author Response: ... due to the TWIN refinement which cannot be allowed for in the checking procedure

PLAT926_ALERT_1_A Reported and Calculated   R1 * 100.0 Differ by .     -13.17

Author Response: ... due to the TWIN refinement which cannot be allowed for in the checking procedure

PLAT927_ALERT_1_A Reported and Calculated  wR2 * 100.0 Differ by .     -49.55

Author Response: ... due to the TWIN refinement which cannot be allowed for in the checking procedure


Alert level B
PLAT928_ALERT_1_B Reported and Calculated    S value   Differ by .      -1.75      

Alert level C
DIFMX01_ALERT_2_C  The maximum difference density is > 0.1*ZMAX*0.75
            _refine_diff_density_max given =      1.403
            Test value =      1.275
DIFMX02_ALERT_1_C  The maximum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
RFACR01_ALERT_3_C  The value of the weighted R factor is > 0.25
            Weighted R factor given   0.280
PLAT084_ALERT_2_C High R2 Value ..................................       0.28      
PLAT097_ALERT_2_C Large Reported Max.  (Positive) Residual Density       1.40 eA-3 
PLAT410_ALERT_2_C Short Intra H...H Contact  H13B   ..  H15D    ..       1.99 Ang. 
PLAT410_ALERT_2_C Short Intra H...H Contact  H15F   ..  H2CA    ..       1.98 Ang. 
PLAT410_ALERT_2_C Short Intra H...H Contact  H15G   ..  H2DA    ..       1.99 Ang. 
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600         51      
PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF ....          1      
PLAT155_ALERT_4_C The Triclinic Unitcell is NOT Reduced ..........          ?
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          8      
              Cl                                                               
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600       2990      

Alert level G
PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large..       0.16      
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........         40      

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

   6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   7 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
   4 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check