Acta Cryst. (2007). E63, i45-i46  [ doi:10.1107/S1600536807001808 ]

Manganese mercury selenocyanate, MnHg(SeCN)₄

X.-Q. Wang, W.-T. Yu, D. Xu, H.-Q. Sun and W.-L. Liu

Online 19 January 2007

Key indicators

• Single-crystal X-ray study
• T = 295 K
• Mean (N-C) = 0.016 Å
• R factor = 0.052
• wR factor = 0.134
• Data-to-parameter ratio = 38.8

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT040_ALERT_1_C No H-atoms in this Carbon Containing Compound ..          ?

Alert level G
CHEMS02_ALERT_1_G  Please check that you have entered the correct
            _publ_requested_category classification of your compound;
            FI or CI or EI for inorganic; FM or CM or EM for metal-organic;
            FO or CO or EO for organic.
            From the CIF: _publ_requested_category   FM
            From the CIF: _chemical_formula_sum:C4 Hg1 Mn1 N4 Se4
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
           From the CIF: _diffrn_reflns_theta_max           35.83
           From the CIF: _reflns_number_total               1282
           From the CIF: _diffrn_reflns_limit_ max hkl    9.   16.    7.
           From the CIF: _diffrn_reflns_limit_ min hkl  -18.  -12.   -7.
           TEST1: Expected hkl limits for theta max
           Calculated maximum hkl   18.   18.    7.
           Calculated minimum hkl  -18.  -18.   -7.
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           35.83
           From the CIF: _reflns_number_total               1282
           Count of symmetry unique reflns          778
           Completeness (_total/calc)            164.78%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       504
           Fraction of Friedel pairs measured     0.648
           Are heavy atom types Z>Si present        yes

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

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

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