Acta Cryst. (2005). E61, i82-i83  [ doi:10.1107/S1600536805011736 ]

Langbeinite-type (NH₄)₂Mn₂(SO₄)₃

X.-M. Zhang, Z.-M. Hao and S. W. Ng

Online 23 April 2005

Key indicators

• Single-crystal X-ray study
• T = 295 K
• Mean (S-O) = 0.003 Å
• R factor = 0.030
• wR factor = 0.071
• Data-to-parameter ratio = 11.7

checkCIF/PLATON results

No syntax errors found




Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.584     0.862
            Tmin' and Tmax expected:      0.648     0.858
            RR' =      0.898
            Please check that your absorption correction is appropriate.
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.89       
PLAT480_ALERT_4_C Long H...A H-Bond Reported H11    ..  O3      ..       2.62 Ang.  
PLAT731_ALERT_1_C Bond    Calc     0.85(4), Rep   0.850(10) ......       4.00 su-Rat
              N1   -H11     1.555   1.555                                       
PLAT732_ALERT_1_C Angle   Calc      110(3), Rep   109.0(10) ......       3.00 su-Rat
              H11  -N1   -H12     1.555   1.555   1.555                         
PLAT735_ALERT_1_C D-H     Calc     0.85(4), Rep   0.850(10) ......       4.00 su-Rat
              N1   -H11     1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.85(4), Rep   0.850(10) ......       4.00 su-Rat
              N1   -H11     1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.85(4), Rep   0.850(10) ......       4.00 su-Rat
              N1   -H11     1.555   1.555                                       

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           27.40
           From the CIF: _reflns_number_total                818
           Count of symmetry unique reflns          477
           Completeness (_total/calc)            171.49%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       341
           Fraction of Friedel pairs measured     0.715
           Are heavy atom types Z>Si present        yes

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

   5 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
   2 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion

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