Acta Cryst. (2008). E64, i62  [ doi:10.1107/S1600536808026688 ]

Safflorite, (Co,Ni,Fe)As₂, isomorphous with marcasite

H. Yang, R. T. Downs and C. Eichler

Online 23 August 2008

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (As-As) = 0.001 Å
Some non-H atoms missing
• R factor = 0.026
• wR factor = 0.061
• Data-to-parameter ratio = 19.5

checkCIF/PLATON results

No syntax errors found




Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR) is > 1.10
            Tmin and Tmax reported:      0.179     0.273
            Tmin and Tmax expected:      0.086     0.174
            RR =      1.324
            Please check that your absorption correction is appropriate.
PLAT031_ALERT_4_C Refined Extinction Parameter within Range ......       2.67 Sigma
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT060_ALERT_4_C Ratio Tmax/Tmin (Exp-to-Rep) (too) Large .......       1.36      
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.63      
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Labels ..........          1      

Alert level G
FORMU01_ALERT_2_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and the formula from the _atom_site* data.
            Atom count from _chemical_formula_sum:As1.99 Co0.61 Fe0.17 Ni0.22 S0
            Atom count from the _atom_site data:  As2 Co1
ABSTM02_ALERT_3_G  When printed, the submitted absorption T values will be
            replaced by the scaled T values. Since the ratio of scaled T's
            is identical to the ratio of reported T values, the scaling
            does not imply a change to the absorption corrections used in
            the study.
            Ratio of Tmax expected/reported      0.635
            Tmax scaled      0.174 Tmin scaled      0.114
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G ALERT: Large difference may be due to a
            symmetry error - see SYMMG tests
           From the CIF: _cell_formula_units_Z    2
           From the CIF: _chemical_formula_sum  As1.99 Co0.61 Fe0.17 Ni0.22 S0.0
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           As         3.98      4.00   -0.02
           Co         1.22      2.00   -0.78
           Fe         0.34      0.00    0.34
           Ni         0.44      0.00    0.44
           S          2.00      0.00    2.00
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
   0 ALERT level B = Potentially serious problem
   8 ALERT level C = Check and explain
   6 ALERT level G = General alerts; check

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

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