(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o2567-o2569 [ doi:10.1107/S1600536805022038 ]

N,N'-Bis(2-chlorophenyl)-4-(4-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxamide

M. Mahendra, B. H. Doreswamy, M. A. Sridhar, J. Shashidhara Prasad, D. Kinnari, M. Dinesh and S. Anamik

Online 16 July 2005

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (C-C) = 0.005 Å
R factor = 0.051
wR factor = 0.181
Data-to-parameter ratio = 14.0

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.82

Author Response: ...We have collected data on kappa IP diffractometer and processed using Denzo; and as we know that the DENZO image processing package is known to have problems with certain strong reflections. They are often excluded from the data set leading to a lower value for the above parameter.


Alert level C
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.53 Ratio 
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          5       
PLAT411_ALERT_2_C Short Inter H...H Contact  H26    ..  H26     ..       2.14 Ang.  
PLAT414_ALERT_2_C Short Intra D-H..H-X       H4     ..  H21     ..       1.91 Ang.  

Alert level G
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
           From the CIF: _diffrn_reflns_theta_max           27.88
           From the CIF: _reflns_number_total               4452
           From the CIF: _diffrn_reflns_limit_ max hkl   24.   11.   29.
           From the CIF: _diffrn_reflns_limit_ min hkl  -23.  -10.  -29.
           TEST1: Expected hkl limits for theta max
           Calculated maximum hkl   27.   14.   29.
           Calculated minimum hkl  -27.  -14.  -29.

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

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   3 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
   0 ALERT type 4 Improvement, methodology, query or suggestion