Acta Cryst. (2004). E60, i89-i90  [ doi:10.1107/S1600536804015776 ]

An ordered polymorph of copper trisamarium hexaselenide, CuSm₃Se₆

I. Ijjaali and J. A. Ibers

Online 9 July 2004

Key indicators

• Single-crystal X-ray study
• T = 153 K
• Mean (Se-Se) = 0.002 Å
• R factor = 0.039
• wR factor = 0.103
• Data-to-parameter ratio = 24.8

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.93       

Alert level B
PLAT112_ALERT_2_B ADDSYM Detects Additional (Pseudo) Symm. Elem...          c     
PLAT112_ALERT_2_B ADDSYM Detects Additional (Pseudo) Symm. Elem...          b     
PLAT113_ALERT_2_B ADDSYM Suggests Possible Pseudo/New Spacegroup .       Pbcm     

Alert level C
DIFMX01_ALERT_2_C  The maximum difference density is > 0.1*ZMAX*0.75
            _refine_diff_density_max given =      5.306
            Test value =      4.650
DIFMX02_ALERT_1_C  The minimum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
REFLT03_ALERT_3_C  Reflection count < 95% complete
           From the CIF: _diffrn_reflns_theta_max           28.99
           From the CIF: _diffrn_reflns_theta_full           0.00
           From the CIF: _reflns_number_total               2435
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         2628
           Completeness (_total/calc)             92.66%
PLAT097_ALERT_2_C Maximum (Positive) Residual Density ............       5.31 e/A   3
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?

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

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

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