(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o2712-o2713 [ doi:10.1107/S1600536805023202 ]

4-Methylthiazole-5-carbaldehyde

M. Dong and L.-D. Sun

Online 27 July 2005

Key indicators

Single-crystal X-ray study
T = 294 K
Mean (C-C) = 0.007 Å
R factor = 0.045
wR factor = 0.119
Data-to-parameter ratio = 11.8

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT322_ALERT_2_C Check Hybridisation of  S1     in Main Residue .          ?     
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          7       
PLAT850_ALERT_2_C Check Flack Parameter Exact Value 0.00 and su ..       0.17       

Alert level G
REFLT03_ALERT_4_G  WARNING: Large fraction of Friedel related reflns may
                     be needed to determine absolute structure
           From the CIF: _diffrn_reflns_theta_max           26.37
           From the CIF: _reflns_number_total                882
           Count of symmetry unique reflns          649
           Completeness (_total/calc)            135.90%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       233
           Fraction of Friedel pairs measured     0.359
           Are heavy atom types Z>Si present        yes

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   4 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
   2 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