(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, m351-m353 [ doi:10.1107/S1600536805001716 ]

A redetermination of lithium chloride dioxane

J. J. Morris, B. C. Noll and K. W. Henderson

Online 22 January 2005

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.001 Å
R factor = 0.017
wR factor = 0.045
Data-to-parameter ratio = 41.0

checkCIF/PLATON results

No syntax errors found




Alert level C
CRYSC01_ALERT_1_C There is an ordering error in _exptl_crystal_colour.
            It should be (QUALIFIER) (INTENSITY) (BASE_COLOUR).
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       3.09       
PLAT143_ALERT_4_C su on c - Axis Small or Missing (x 100000) .....         10 Ang.  
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) .       1.50 Ratio 

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           36.32
           From the CIF: _reflns_number_total               3031
           Count of symmetry unique reflns         1748
           Completeness (_total/calc)            173.40%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1283
           Fraction of Friedel pairs measured     0.734
           Are heavy atom types Z>Si present          yes

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

   2 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
   0 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion