Acta Cryst. (2009). E65, i83-i84  [ doi:10.1107/S1600536809044407 ]

Rietveld refinement of the mixed boracite Fe_1.59Zn_1.41B₇O₁₃Br

S. Ulloa-Godínez, I. Rosales, L. Bucio, M. H. Farías and J. Campa-Molina

Online 31 October 2009

Key indicators

• Powder X-ray study
• T = 300 K
• Mean (O-B) = 0.014 Å
• Disorder in main residue
• R factor = 0.000
• wR factor = 0.000
• Data-to-parameter ratio = 0.0

checkCIF/PLATON results

No syntax errors found




Alert level C
REFI023_ALERT_1_C  _refine_diff_density_max is missing
            Maximum value of final difference map (e A-3).
            The following tests will not be performed
            DIFMN_01,DIFMX_01,DIFMX_02
REFI024_ALERT_1_C  _refine_diff_density_min is missing
            Minimum value of final difference map (e A-3).
            The following tests will not be performed
            DIFMN_01,DIFMN_02,DIFMN_03
PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........         O1     
PLAT041_ALERT_1_C Calc. and Reported SumFormula    Strings  Differ          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.17 Ratio
PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms ..          ?

Alert level G
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................       6.00 Perc.
PLAT808_ALERT_5_G No Parsable SHELXL style Weighting Scheme Found           !

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

   4 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
   1 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check

Copyright © International Union of Crystallography
IUCr Webmaster