(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2007). E63, o2925-o2927 [ doi:10.1107/S1600536807016820 ]

N,N'-Di-1-naphthylurea revisited

A. M. Z. Slawin, J. Lawson, J. M. D. Storey and W. T. A. Harrison

Online 23 May 2007

Key indicators

Single-crystal X-ray study
T = 93 K
Mean (C-C) = 0.005 Å
R factor = 0.059
wR factor = 0.150
Data-to-parameter ratio = 7.6

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT024_ALERT_4_B Merging of Friedel Pairs is STRONGLY Indicated .          !

Alert level C
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) .....       7.62      
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           25.30
           From the CIF: _reflns_number_total                869
           Count of symmetry unique reflns          866
           Completeness (_total/calc)            100.35%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured         3
           Fraction of Friedel pairs measured     0.003
           Are heavy atom types Z>Si present         no

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   3 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
   2 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check