[Open access]

Acta Cryst. (2013). E69, i69-i70
[ doi:10.1107/S1600536813025142 ]

SBN60, strontium-barium niobate at 100 K

M. Stachowicz, O. Gawryszewska, M. A. Swirkowicz and T. Lukasiewicz


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level B Crystal system given = tetragonal PLAT926_ALERT_1_B Reported and Calculated R1 Differ by ......... -0.0061 PLAT927_ALERT_1_B Reported and Calculated wR2 Differ by ......... -0.0208 PLAT928_ALERT_1_B Reported and Calculated S value Differ by . -0.328 PLAT971_ALERT_2_B Large Calcd. Non-Metal Positive Residual Density 2.66 eA-3
Alert level C PLAT213_ALERT_2_C Atom O2B has ADP max/min Ratio ..... 3.4 prola PLAT213_ALERT_2_C Atom O4B has ADP max/min Ratio ..... 3.2 prola PLAT213_ALERT_2_C Atom O2A has ADP max/min Ratio ..... 3.4 prola PLAT213_ALERT_2_C Atom O4A has ADP max/min Ratio ..... 3.2 prola PLAT213_ALERT_2_C Atom O5A has ADP max/min Ratio ..... 3.6 prola PLAT213_ALERT_2_C Atom O5B has ADP max/min Ratio ..... 3.6 prola PLAT220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 3.3 Ratio PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Nb2 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 3.0 PLAT731_ALERT_1_C Bond Calc 1.997(3), Rep 1.9966(12) ...... 3 su-Ra NB1 -O1 1.555 1.555 # 26 PLAT731_ALERT_1_C Bond Calc 1.997(3), Rep 1.9967(12) ...... 3 su-Ra O1 -NB1 1.555 8.545 # 65 PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 2.177 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 1 PLAT971_ALERT_2_C Large Calcd. Non-Metal Positive Residual Density 2.08 eA-3 PLAT971_ALERT_2_C Large Calcd. Non-Metal Positive Residual Density 1.79 eA-3 PLAT971_ALERT_2_C Large Calcd. Non-Metal Positive Residual Density 1.64 eA-3 PLAT971_ALERT_2_C Large Calcd. Non-Metal Positive Residual Density 1.62 eA-3 PLAT971_ALERT_2_C Large Calcd. Non-Metal Positive Residual Density 1.53 eA-3 PLAT972_ALERT_2_C Large Calcd. Non-Metal Negative Residual Density -2.16 eA-3 PLAT976_ALERT_2_C Negative Residual Density at 0.59A from O1 . -0.86 eA-3
Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 3 PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ... 2 PLAT004_ALERT_5_G Info: Polymeric Structure Found with Dimension . 3 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? Do ! PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ ? Check PLAT045_ALERT_1_G Calculated and Reported Z Differ by ............ 0.20 Ratio PLAT152_ALERT_1_G The Supplied and Calc. Volume s.u. Differ by ... 3 Units PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 62 % PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ................... 100 % PLAT774_ALERT_1_G Suspect X-Y Bond in CIF: BA1 -- NB2 .. 3.58 Ang. PLAT774_ALERT_1_G Suspect X-Y Bond in CIF: BA1B -- BA1B .. 3.94 Ang. PLAT774_ALERT_1_G Suspect X-Y Bond in CIF: BA1B -- BA1B .. 3.94 Ang. PLAT774_ALERT_1_G Suspect X-Y Bond in CIF: BA1B -- NB1 .. 3.65 Ang. PLAT774_ALERT_1_G Suspect X-Y Bond in CIF: BA1B -- NB1 .. 3.67 Ang. PLAT774_ALERT_1_G Suspect X-Y Bond in CIF: BA1B -- NB1 .. 4.00 Ang. PLAT774_ALERT_1_G Suspect X-Y Bond in CIF: BA1B -- NB1 .. 3.62 Ang. PLAT774_ALERT_1_G Suspect X-Y Bond in CIF: BA1B -- NB1 .. 3.59 Ang. PLAT774_ALERT_1_G Suspect X-Y Bond in CIF: BA1B -- NB2 .. 3.58 Ang. PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms .... ! Info
Author Response: The crystal was twinned by merohedry. For the refinement free of disorder, ADDSYM Analysis would suggest incorrect 4/mbm space group.
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         15      
PLAT916_ALERT_2_G Hooft y and Flack x Parameter values differ by .       0.43      

0 ALERT level A = Most likely a serious problem - resolve or explain 4 ALERT level B = A potentially serious problem, consider carefully 20 ALERT level C = Check. Ensure it is not caused by an omission or oversight 21 ALERT level G = General information/check it is not something unexpected 17 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 20 ALERT type 2 Indicator that the structure model may be wrong or deficient 4 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 3 ALERT type 5 Informative message, check

Copyright © International Union of Crystallography
IUCr Webmaster