Acta Cryst. (2009). E65, i20  [ doi:10.1107/S1600536809005455 ]

C-type Nd₂Se₃

C. Schneck, P. Höss and T. Schleid

Online 21 February 2009

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean () = 0.000 Å
• Disorder in main residue
• R factor = 0.026
• wR factor = 0.060
• Data-to-parameter ratio = 31.4

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT301_ALERT_3_B Main Residue  Disorder .........................      42.00 Perc.

Alert level C
            Value of measurement temperature given =   293.000
            Value of melting point given =     0.000
STRVA01_ALERT_4_C           Flack test results are ambiguous.
           From the CIF: _refine_ls_abs_structure_Flack    0.310
           From the CIF: _refine_ls_abs_structure_Flack_su    0.060
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 ............       0.25 Ratio
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms ..          ?

Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           32.74
           From the CIF: _reflns_number_total                220
           Count of symmetry unique reflns          125
           Completeness (_total/calc)            176.00%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured        95
           Fraction of Friedel pairs measured     0.760
           Are heavy atom types Z>Si present        yes
PLAT033_ALERT_4_G Flack Parameter Value Deviates from Zero .......       0.31      
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K    

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

   6 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
   1 ALERT type 3 Indicator that the structure quality may be low
   4 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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