(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2008). E64, o2343 [ doi:10.1107/S1600536808036969 ]

Tetraethylammonium L-tartarate dihydrate

M. B. A. Rahman, K. Jumbri, K. Sirat, R. Kia and H.-K. Fun

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.002 Å
R factor = 0.037
wR factor = 0.092
Data-to-parameter ratio = 16.4

checkCIF/PLATON results

No syntax errors found




Alert level C
            Value of measurement temperature given =   100.000
            Value of melting point given =     0.000
PLAT355_ALERT_3_C Long    O-H Bond (0.82A)   O2     -   H1O2   ...       1.01 Ang. 
PLAT417_ALERT_2_C Short Inter D-H..H-D       H1O4   ..  H2W2    ..       2.13 Ang. 

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           35.00
           From the CIF: _reflns_number_total               3579
           Count of symmetry unique reflns         3599
           Completeness (_total/calc)             99.44%
           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
PLAT180_ALERT_4_G Check Cell Rounding: # of Values Ending with 0 =          3      
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          7      
PLAT791_ALERT_4_G The Model has Chirality at C2      (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C3      (Verify) ....          S      

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

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