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[Contents scheme]

Acta Cryst. (2012). E68, m1166
[ doi:10.1107/S1600536812033673 ]

Di-[mu]-chlorido-[mu]-(dimethyl sulfide)-bis{dichlorido[(dimethyl selenide-[kappa]Se)(dimethyl sulfide-[kappa]S)(0.65/0.35)]niobium(III)}(Nb-Nb)

M. Matsuura, T. Fujihara, A. Nagasawa and S. W. Ng


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level B PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) Nb1 -- Se1 .. 12.0 su PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) Nb1 -- S1' .. 12.0 su
Alert level C PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ? PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms .. ? PLAT165_ALERT_3_C Nr. of Status R Flagged Non-Hydrogen Atoms ..... 1 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 3
Alert level G CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected. CELLZ01_ALERT_1_G ALERT: check formula stoichiometry or atom site occupancies. From the CIF: _cell_formula_units_Z 4 From the CIF: _chemical_formula_sum C6 H18 Cl6 Nb2 S1.70 Se1.30 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 24.00 24.00 0.00 H 72.00 72.01 -0.01 Cl 24.00 24.00 0.00 Nb 8.00 8.00 0.00 S 6.80 6.82 -0.02 Se 5.20 5.18 0.02 PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 8 PLAT003_ALERT_2_G Number of Uiso or Uij Restrained Atom Sites .... 2 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ ? PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Nb1 -- Cl3_a .. 6.3 su PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 35 Perc. PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) . 1.14 Ratio PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms .... ! PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 17 PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 7
0 ALERT level A = Most likely a serious problem - resolve or explain 2 ALERT level B = A potentially serious problem, consider carefully 5 ALERT level C = Check. Ensure it is not caused by an omission or oversight 12 ALERT level G = General information/check it is not something unexpected 5 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 4 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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