(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2010). E66, o1950-o1951 [ doi:10.1107/S1600536810025584 ]

1-[3,5-Bis(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone

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

Online 7 July 2010

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.002 Å
R factor = 0.037
wR factor = 0.111
Data-to-parameter ratio = 24.0

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......       0.94      

Alert level C
REFLT03_ALERT_3_C  Reflection count < 95% complete
           From the CIF: _diffrn_reflns_theta_max           31.32
           From the CIF: _diffrn_reflns_theta_full          31.32
           From the CIF: _reflns_number_total               4809
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         5110
           Completeness (_total/calc)             94.11%
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600          3      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600        288      
PLAT923_ALERT_1_C S    values in the CIF and FCF Differ by .......      -0.02      

Alert level G
PLAT128_ALERT_4_G Alternate Setting of Space-group P21/c   .......      P21/n      
PLAT793_ALERT_4_G The Model has Chirality at C3      (Verify) ....          S      

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

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