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[Contents scheme]

Acta Cryst. (2014). E70, o537-o538
[ doi:10.1107/S1600536814007806 ]

Bis{2-[(Tri­phenyl­meth­yl)amino]­phen­yl} diselenide aceto­nitrile monosolvate

A. Neuba, T. Schneider, U. Flörke and G. Henkel


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checkCIF/PLATON results

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Alert level B PLAT919_ALERT_3_B Reflection # Likely Affected by the Beamstop ... 1 Check
Alert level C CHEMW03_ALERT_2_C The ratio of given/expected molecular weight as calculated from the _atom_site* data lies outside the range 0.99 <> 1.01 From the CIF: _cell_formula_units_Z 2 From the CIF: _chemical_formula_weight 867.81 TEST: Calculate formula weight from _atom_site_* atom mass num sum C 12.01 50.00 600.55 H 1.01 40.00 40.32 N 14.01 2.00 28.01 O 16.00 0.00 0.00 Se 78.96 2.00 157.92 Calculated formula weight 826.80 GOODF01_ALERT_2_C The least squares goodness of fit parameter lies outside the range 0.80 <> 2.00 Goodness of fit given = 0.636 PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ Please Check PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... Please Check PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 4.969 Check PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 10 Why ? PLAT918_ALERT_3_C Reflection(s) with I(obs) much smaller I(calc) . 1 Check PLAT920_ALERT_1_C Theta(Max) in CIF and FCF Differ by ........... 0.37 Degree PLAT934_ALERT_3_C Number of (Iobs-Icalc)/SigmaW > 10 Outliers .... 1 Check
Alert level G FORMU01_ALERT_2_G There is a discrepancy between the atom counts in the _chemical_formula_sum and the formula from the _atom_site* data. Atom count from _chemical_formula_sum:C52 H43 N3 Se2 Atom count from the _atom_site data: C50 H40 N2 Se2 CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected. CELLZ01_ALERT_1_G ALERT: Large difference may be due to a symmetry error - see SYMMG tests From the CIF: _cell_formula_units_Z 2 From the CIF: _chemical_formula_sum C52 H43 N3 Se2 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 104.00 100.00 4.00 H 86.00 80.00 6.00 N 6.00 4.00 2.00 Se 4.00 4.00 0.00 PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 4 Note PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF Please Do ! PLAT044_ALERT_1_G Calculated and Reported Density Dx Differ by .. 0.0681 Check PLAT605_ALERT_4_G Structure Contains Solvent Accessible VOIDS of . 152 A   3 PLAT860_ALERT_3_G Number of Least-Squares Restraints ............. 2 Note PLAT869_ALERT_4_G ALERTS Related to the use of SQUEEZE Suppressed ! Info PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 30 Note PLAT961_ALERT_5_G Dataset Contains no Negative Intensities ....... Please Check
0 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 9 ALERT level C = Check. Ensure it is not caused by an omission or oversight 11 ALERT level G = General information/check it is not something unexpected 6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 4 ALERT type 2 Indicator that the structure model may be wrong or deficient 6 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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