Acta Cryst. (2004). E60, i120-i123  [ doi:10.1107/S160053680402224X ]

Ba₁₉In₉N₉, a subnitride containing isolated [In₅]^5- and [In₈]^12- Zintl anions

H. Yamane, S. Sasaki, T. Kajiwara, T. Yamada and M. Shimada

Online 18 September 2004

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (In-In) = 0.001 Å
• R factor = 0.042
• wR factor = 0.106
• Data-to-parameter ratio = 35.6

checkCIF/PLATON results

No syntax errors found




Alert level B
DIFMX01_ALERT_2_B  The maximum difference density is > 0.1*ZMAX*1.00
            _refine_diff_density_max given =     10.264
            Test value =      5.600
PLAT097_ALERT_2_B Maximum (Positive) Residual Density ............      10.26 e/A   3

Alert level C
DIFMX02_ALERT_1_C  The minimum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio 
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.69       
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          4       
              N                                                                 
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          7       
              N                                                                 

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

   4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   3 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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