(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o1083-o1084 [ doi:10.1107/S160053680500841X ]

3-Hydroxysalicylaldehyde 2-thienoylhydrazone

H. M. Ali, S. Puvaneswary, W. J. Basirun and S. W. Ng

Online 25 March 2005

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (C-C) = 0.004 Å
R factor = 0.045
wR factor = 0.121
Data-to-parameter ratio = 15.7

checkCIF/PLATON results

No syntax errors found




Alert level C
CRYSC01_ALERT_1_C The word below has not been recognised as a standard
            identifier.
            Faint
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C10    -   C11     ..       5.43 su    
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        S1'     
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          3       

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           27.20
           From the CIF: _reflns_number_total               5149
           Count of symmetry unique reflns         3027
           Completeness (_total/calc)            170.10%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      2122
           Fraction of Friedel pairs measured     0.701
           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
   0 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion