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Acta Cryst. (2012). E68, m57  [ doi:10.1107/S1600536811053402 ]

Bis(tetra-n-butylammonium) bis(5,6-dicyanopyrazine-2,3-dithiolato-[kappa]2S,S')palladium(II)

M. Tomura and Y. Yamashita

Online 17 December 2011


Key indicators

checkCIF/PLATON results

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Alert level B PLAT026_ALERT_3_B Ratio Observed / Unique Reflections too Low .... 36 Perc.
Alert level C PLAT234_ALERT_4_C Large Hirshfeld Difference N5 -- C19 .. 0.16 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C11 -- C12 .. 0.16 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C1 -- C2 .. 0.16 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C4 -- C6 .. 0.18 Ang. PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for S1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C6 PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0164 Ang PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 92 PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L= 0.600 804 PLAT973_ALERT_2_C Large Calcd. Positive Residual Density on Pd1 1.04 eA-3
Alert level G REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values From the CIF: _diffrn_reflns_theta_max 27.47 From the CIF: _reflns_number_total 4835 From the CIF: _diffrn_reflns_limit_ max hkl 11. 0. 14. From the CIF: _diffrn_reflns_limit_ min hkl -12. -12. -15. TEST1: Expected hkl limits for theta max Calculated maximum hkl 12. 13. 17. Calculated minimum hkl -12. -13. -17. PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT371_ALERT_2_G Long C(sp2)-C(sp1) Bond C3 - C5 ... 1.45 Ang. PLAT371_ALERT_2_G Long C(sp2)-C(sp1) Bond C4 - C6 ... 1.47 Ang. PLAT952_ALERT_5_G Reported and Calculated Lmax Values Differ by .. 2
0 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 11 ALERT level C = Check. Ensure it is not caused by an omission or oversight 5 ALERT level G = General information/check it is not something unexpected 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 6 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 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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