Acta Cryst. (2008). E64, i2  [ doi:10.1107/S1600536807063416 ]

Dy₈SnS_13.61O_0.39 from single-crystal data

M. Daszkiewicz, L. D. Gulay, V. Y. Shemet and A. Pietraszko

Online 6 December 2007

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (Sn-S) = 0.004 Å
• Disorder in main residue
• R factor = 0.026
• wR factor = 0.038
• Data-to-parameter ratio = 16.2

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT220_ALERT_2_B Large Non-Solvent    S     Ueq(max)/Ueq(min) ...       4.25 Ratio

Alert level C
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 ..          ?
PLAT220_ALERT_2_C Large Non-Solvent   Dy     Ueq(max)/Ueq(min) ...       2.81 Ratio
PLAT301_ALERT_3_C Main Residue  Disorder .........................       3.00 Perc.
PLAT850_ALERT_2_C Check Flack Parameter Exact Value 0.00 and su ..       0.20      

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           26.72
           From the CIF: _reflns_number_total               2287
           Count of symmetry unique reflns         1198
           Completeness (_total/calc)            190.90%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1089
           Fraction of Friedel pairs measured     0.909
           Are heavy atom types Z>Si present        yes
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K    
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          1      

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   8 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
   3 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
   2 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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