(IUCr) Crystallography Journals Online checkcif report

Acta Cryst. (2010). E66, i46 [ doi:10.1107/S1600536810016363 ]

Lutetium(III) cyclotetraphosphate

A. Mbarek, M. Fourati, D. Zambon and D. Avignant

Online 8 May 2010

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (Lu-O) = 0.003 Å
R factor = 0.020
wR factor = 0.038
Data-to-parameter ratio = 17.5

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          1      
PLAT915_ALERT_3_C Low Friedel Pair Coverage ......................      75.77 Perc.
PLAT041_ALERT_1_C Calc. and Reported SumFormula    Strings  Differ          ?
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings  Differ          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio
PLAT950_ALERT_1_C Reported and Calculated Hmax Values Differ by ..          4      

Alert level G
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
           From the CIF: _diffrn_reflns_theta_max           30.41
           From the CIF: _reflns_number_total                717
           From the CIF: _diffrn_reflns_limit_ max hkl   11.   20.    9.
           From the CIF: _diffrn_reflns_limit_ min hkl  -16.   -6.  -19.
           TEST1: Expected hkl limits for theta max
           Calculated maximum hkl   20.   20.   20.
           Calculated minimum hkl  -20.  -20.  -20.
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           30.41
           From the CIF: _reflns_number_total                717
           Count of symmetry unique reflns          444
           Completeness (_total/calc)            161.49%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       273
           Fraction of Friedel pairs measured     0.615
           Are heavy atom types Z>Si present        yes
PLAT180_ALERT_4_G Check Cell Rounding: # of Values Ending with 0 =          3      
PLAT792_ALERT_1_G The Model has Chirality at P       (Verify) ....          S      
PLAT850_ALERT_4_G Check Flack Parameter Exact Value 0.00 and su ..       0.01      

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

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