[Open access]

Acta Cryst. (2013). E69, i38
[ doi:10.1107/S1600536813013603 ]

Na2.9KMo12S14: a novel quaternary reduced molybdenum sulfide containing Mo12 clusters with a channel structure

P. Gougeon, P. Gall and D. Salloum


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level C PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms .. ? PLAT125_ALERT_4_C No '_symmetry_space_group_name_Hall' Given ..... ? PLAT214_ALERT_2_C Atom Na2 (Anion/Solvent) ADP max/min Ratio 5.0 prola PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 3
Alert level G PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ ? PLAT152_ALERT_1_G The Supplied and Calc. Volume s.u. Differ by ... 2 Units PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Mo1 -- S2 .. 10.0 su PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Mo1 -- S3 .. 5.3 su PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Mo2 -- S2 .. 6.5 su PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Mo2 -- S2_a .. 6.0 su PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ................... 68 % PLAT774_ALERT_1_G Suspect X-Y Bond in CIF: NA1 -- S1 .. 3.86 Ang. PLAT774_ALERT_1_G Suspect X-Y Bond in CIF: NA1 -- S1 .. 3.86 Ang. PLAT774_ALERT_1_G Suspect X-Y Bond in CIF: NA1 -- S1 .. 3.86 Ang. PLAT774_ALERT_1_G Suspect X-Y Bond in CIF: NA1 -- S2 .. 3.90 Ang. PLAT774_ALERT_1_G Suspect X-Y Bond in CIF: NA1 -- S2 .. 3.90 Ang. PLAT774_ALERT_1_G Suspect X-Y Bond in CIF: NA1 -- S2 .. 3.90 Ang. PLAT774_ALERT_1_G Suspect X-Y Bond in CIF: NA2 -- S2 .. 3.56 Ang. PLAT774_ALERT_1_G Suspect X-Y Bond in CIF: NA2 -- S2 .. 3.56 Ang. PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 3 K PLAT870_ALERT_4_G ALERTS Related to Twinning Effects Suppressed .. ! PLAT931_ALERT_5_G Check Twin Law ( 0 0 1)[ ] Estimated BASF 0.49
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 5 ALERT level C = Check. Ensure it is not caused by an omission or oversight 19 ALERT level G = General information/check it is not something unexpected 11 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 5 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 5 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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