Acta Cryst. (2012). E68, i64-i65
[ doi:10.1107/S1600536812031765 ]

Nioboaeschynite-(Ce), Ce(NbTi)O₆

S. M. Morrison, R. T. Downs, K. J. Domanik, H. Yang and D. Doell

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (Nb-O) = 0.002 Å
• Disorder in main residue
• R factor = 0.023
• wR factor = 0.055
• Data-to-parameter ratio = 16.1

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT220_ALERT_2_B Large Non-Solvent   Ce     Ueq(max)/Ueq(min) ...        7.1 Ratio

Alert level C
ABSMU01_ALERT_1_C  The ratio of given/expected absorption coefficient lies
               outside the range 0.99 <> 1.01
            Calculated value of mu =    12.489
            Value of mu given      =    12.055
CRYSC01_ALERT_1_C No recognised colour has been given for crystal colour.
DENSD01_ALERT_1_C  The ratio of the submitted crystal density and that
            calculated from the formula is outside the range 0.99 <> 1.01
            Crystal density given    =      5.315
            Calculated crystal density =      5.390
PLAT044_ALERT_1_C Calculated and Reported Dx Differ ..............          ?
PLAT046_ALERT_1_C Reported Z, MW and D(calc) are Inconsistent ....      5.390      
PLAT051_ALERT_1_C Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .       3.44 Perc.
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms ..          ?
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.59      
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         O1     
PLAT711_ALERT_1_C BOND    Unknown or Inconsistent Label ..........                
                    CEC    04                                                  
PLAT711_ALERT_1_C BOND    Unknown or Inconsistent Label ..........                
                    CEC    01                                                  
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          1      
PLAT976_ALERT_2_C Negative Residual Density at 0.97A from O4     .      -0.60 eA-3 

Alert level G
PLAT004_ALERT_5_G Info: Polymeric Structure Found with Dimension .          3      
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT045_ALERT_1_G Calculated and Reported Z Differ by ............       0.25 Ratio
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K    
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................         25 Perc.
PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ...................        100 Perc.
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          5      
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....          !
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          2      
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600          4      

   0 ALERT level A = Most likely a serious problem - resolve or explain
   1 ALERT level B = A potentially serious problem, consider carefully
  14 ALERT level C = Check. Ensure it is not caused by an omission or oversight
  11 ALERT level G = General information/check it is not something unexpected

  12 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   4 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 ALERT type 3 Indicator that the structure quality may be low
   4 ALERT type 4 Improvement, methodology, query or suggestion
   3 ALERT type 5 Informative message, check

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