Acta Cryst. (2005). E61, i253-i255  [ doi:10.1107/S1600536805034811 ]

A Rietveld refinement using neutron powder diffraction data of a fully deuterated topaz, Al₂SiO₄(OD)₂

J. Chen, G. A. Lager, M. Kunz, T. C. Hansen and P. Ulmer

Online 31 October 2005

Key indicators

• Powder neutron study
• T = 295 K
• Mean (Al-O) = 0.003 Å
• R factor = 0.037
• wR factor = 0.046
• Data-to-parameter ratio = 106.9

checkCIF/PLATON results

No syntax errors found



Alert level A
REFI001_ALERT_1_A  _refine_ls_structure_factor_coef is missing
            The structure factor coefficient should be one of the following
            *  Inet
            *  Fsqd
            *  F
            The following tests will not be performed
            FCOEF_01
PLAT025_ALERT_1_A Hmin..Lmax Data Incomplete or Missing ..........          ?
PLAT050_ALERT_1_A Absorption Coefficient mu Missing ..............          ?

Alert level B
            Crystal system given = orthorhombic
PLAT482_ALERT_4_B Small D-H..A Angle Rep for O4     ..  O1      ..      83.60 Deg.  

Alert level C
PLAT128_ALERT_4_C Non-standard setting of Space group Pnma    ....    Pbnm          

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

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

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