(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o1522-o1523 [ doi:10.1107/S1600536806009640 ]

A redetermination of 1,5-bis(4-methoxyphenyl)penta-1,4-dien-3-one at 120 (2) K

W. T. A. Harrison, B. K. Sarojini, K. K. Vijaya Raj, H. S. Yathirajan and B. Narayana

Online 22 March 2006

Key indicators

Single-crystal X-ray study
T = 120 K
Mean (C-C) = 0.005 Å
R factor = 0.052
wR factor = 0.127
Data-to-parameter ratio = 9.2

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          5       

Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           27.78
           From the CIF: _reflns_number_total                942
           Count of symmetry unique reflns          974
           Completeness (_total/calc)             96.71%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured         0
           Fraction of Friedel pairs measured     0.000
           Are heavy atom types Z>Si present         no

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   2 ALERT level C = Check and explain
   1 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
   1 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion