Acta Cryst. (2006). E62, i207-i209  [ doi:10.1107/S160053680603491X ]

Tychite, Na₆Mg₂(SO₄)(CO₃)₄: structure analysis and Raman spectroscopic data

G. R. Schmidt, J. Reynard, H. Yang and R. T. Downs

Online 6 September 2006

Key indicators

• Single-crystal X-ray study
• T = 298 K
• Mean (S-O) = 0.001 Å
• R factor = 0.023
• wR factor = 0.076
• Data-to-parameter ratio = 23.8

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT040_ALERT_1_C No H-atoms in this Carbon Containing Compound ..          ?
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT127_ALERT_1_C Implicit Hall Symbol  Inconsistent with Explicit    -F 2uv 2vw   

Alert level G
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
           From the CIF: _diffrn_reflns_theta_max           36.59
           From the CIF: _reflns_number_total                570
           From the CIF: _diffrn_reflns_limit_ max hkl   23.   15.   23.
           From the CIF: _diffrn_reflns_limit_ min hkl  -23.  -14.  -23.
           TEST1: Expected hkl limits for theta max
           Calculated maximum hkl   23.   23.   23.
           Calculated minimum hkl  -23.  -23.  -23.

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

   4 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
   0 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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