(IUCr) Crystallography Journals Online checkcif report

Acta Cryst. (2008). E64, i60-i61 [ doi:10.1107/S1600536808026676 ]

Redetermination of olivenite from an untwinned single-crystal

C. Li, H. Yang and R. T. Downs

Online 23 August 2008

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (Cu-O) = 0.002 Å
Disorder in main residue
R factor = 0.021
wR factor = 0.046
Data-to-parameter ratio = 19.8

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT031_ALERT_4_B Refined Extinction Parameter within Range ......       2.25 Sigma

Alert level C
PLAT301_ALERT_3_C Main Residue  Disorder .........................      11.00 Perc.
PLAT420_ALERT_2_C D-H Without Acceptor       Cu1    -   H1     ...          ?      
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.25 Ratio
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.88      
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms ..          ?
PLAT128_ALERT_4_C Non-standard setting of Space-group P21/c   ....      P21/n11    
PLAT145_ALERT_4_C su on beta     Small or Missing  (x 10000) .....          0 Deg. 
PLAT480_ALERT_4_C Long H...A H-Bond Reported H1     ..  O5      ..       2.66 Ang. 

Alert level G
ABSTM02_ALERT_3_G  When printed, the submitted absorption T values will be
            replaced by the scaled T values. Since the ratio of scaled T's
            is identical to the ratio of reported T values, the scaling
            does not imply a change to the absorption corrections used in
            the study.
            Ratio of Tmax expected/reported      0.876
            Tmax scaled      0.421 Tmin scaled      0.372
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K    

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

   5 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
   2 ALERT type 3 Indicator that the structure quality may be low
   6 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check