Acta Cryst. (2007). E63, i199  [ doi:10.1107/S1600536807058588 ]

Langbeinite-related K₂FeSn(PO₄)₃ from single-crystal data

I. V. Zatovsky, M. M. Yatskin, V. N. Baumer, N. S. Slobodyanik and O. V. Shishkin

Online 21 November 2007

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (P-O) = 0.002 Å
• Disorder in main residue
• R factor = 0.021
• wR factor = 0.045
• Data-to-parameter ratio = 22.8

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT112_ALERT_2_B ADDSYM Detects Additional (Pseudo) Symm. Elem...         -4     
PLAT112_ALERT_2_B ADDSYM Detects Additional (Pseudo) Symm. Elem...         -4     
PLAT112_ALERT_2_B ADDSYM Detects Additional (Pseudo) Symm. Elem...         -4     
PLAT112_ALERT_2_B ADDSYM Detects Additional (Pseudo) Symm. Elem...          m     
PLAT112_ALERT_2_B ADDSYM Detects Additional (Pseudo) Symm. Elem...          m     
PLAT112_ALERT_2_B ADDSYM Detects Additional (Pseudo) Symm. Elem...          m     

Alert level C
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.99      
PLAT141_ALERT_4_C su on a - Axis Small or Missing (x 100000) .....          7 Ang. 
PLAT301_ALERT_3_C Main Residue  Disorder .........................      11.00 Perc.

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           34.99
           From the CIF: _reflns_number_total               1434
           Count of symmetry unique reflns          812
           Completeness (_total/calc)            176.60%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       622
           Fraction of Friedel pairs measured     0.766
           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 .......          3      

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

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   6 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
   3 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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