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Acta Cryst. (2012). E68, m67  [ doi:10.1107/S1600536811053827 ]

Hexakis(dimethyl sulfoxide-[kappa]O)nickel(II) bis(2,2-dicyanoethene-1,1-dithiolato-[kappa]2S,S')nickelate(II)

M. Niu, S. Fan and G. Liu

Online 21 December 2011


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Alert level C PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings Differ ? PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for S1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for S3 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.595 8
Alert level G FORMU01_ALERT_1_G There is a discrepancy between the atom counts in the _chemical_formula_sum and _chemical_formula_moiety. This is usually due to the moiety formula being in the wrong format. Atom count from _chemical_formula_sum: C20 H36 N4 Ni2 O6 S10 Atom count from _chemical_formula_moiety: PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT371_ALERT_2_G Long C(sp2)-C(sp1) Bond C8 - C9 ... 1.42 Ang. PLAT371_ALERT_2_G Long C(sp2)-C(sp1) Bond C8 - C10 ... 1.42 Ang. PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 5 O1 -NI1 -O1 -S1 14.00 0.00 3.666 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 8 O2 -NI1 -O2 -S2 1.00 0.00 3.666 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 11 O3 -NI1 -O3 -S3 18.00 0.00 3.666 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 22 S4 -NI2 -S4 -C7 12.00 0.00 3.756 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 27 S5 -NI2 -S5 -C7 112.00 14.00 3.756 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 36 C7 -C8 -C9 -N1 26.00 32.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 37 C10 -C8 -C9 -N1 -153.00 32.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 38 C7 -C8 -C10 -N2 8.00 0.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 39 C9 -C8 -C10 -N2 10.00 0.00 1.555 1.555 1.555 1.555 PLAT794_ALERT_5_G Note: Tentative Bond Valency for Ni1 (II) 2.01 PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still 46 Perc.
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 4 ALERT level C = Check. Ensure it is not caused by an omission or oversight 15 ALERT level G = General information/check it is not something unexpected 2 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 2 ALERT type 3 Indicator that the structure quality may be low 9 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check
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Alert level A PUBL023_ALERT_1_A There is a mismatched ^ on line 82 bis(2,2-dicyanoethene-1,1-dithiolato-\k^2<i>S</i>,<i>S</i>')nickelate(II) If you require a ^ then it should be escaped with a \, i.e. \^ Otherwise there must be a matching closing ~, e.g. ^12^C PUBL023_ALERT_1_A There is a mismatched ^ on line 344 bis(2,2-dicyanoethene-1,1-dithiolato-\k^2<i>S</i>,<i>S</i>')nickelate(II) If you require a ^ then it should be escaped with a \, i.e. \^ Otherwise there must be a matching closing ~, e.g. ^12^C
2 ALERT level A = Data missing that is essential or data in wrong format 0 ALERT level G = General alerts. Data that may be required is missing

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