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Acta Cryst. (2013). E69, m112-m113
[ doi:10.1107/S1600536813001396 ]

(Acetonitrile){2-[bis(pyridin-2-ylmethyl-[kappa]2N)amino-[kappa]N]-N-(2,6-dimethylphenyl)acetamide-[kappa]O}(perchlorato-[kappa]O)zinc (acetonitrile){2-[bis(pyridin-2-ylmethyl-[kappa]2N)amino-[kappa]N]-N-(2,6-dimethylphenyl)acetamide-[kappa]O}zinc tris(perchlorate)

O. A. H. Åstrand, C. H. Görbitz, K. A. Kristoffersen and P. Rongved


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level B PLAT231_ALERT_4_B Hirshfeld Test (Solvent) Cl1F -- O1F .. 11.0 su
Alert level C DENSD01_ALERT_1_C The ratio of the submitted crystal density and that calculated from the formula is outside the range 0.99 <> 1.01 Crystal density given = 1.490 Calculated crystal density = 1.424 PLAT046_ALERT_1_C Reported Z, MW and D(calc) are Inconsistent .... 1.424 PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT221_ALERT_2_C Large Solvent/Anion O Ueq(max)/Ueq(min) ... 4.2 Ratio PLAT234_ALERT_4_C Large Hirshfeld Difference Cl1F -- O2F .. 0.20 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference Cl1F -- O3F .. 0.17 Ang. PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of Cl1F PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.3 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.2 PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 3.802 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 2 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.597 77 PLAT975_ALERT_2_C Positive Residual Density at 1.08A from O1E . 0.51 eA-3 PLAT975_ALERT_2_C Positive Residual Density at 0.84A from O3C . 0.43 eA-3
Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 10 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............ 2 PLAT044_ALERT_1_G Calculated and Reported Dx Differ .............. ? PLAT063_ALERT_4_G Crystal Size Likely too Large for Beam Size .... 0.91 mm PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 5.60 PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ................... 37 Perc. PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety C7B PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety C8B PLAT605_ALERT_4_G Structure Contains Solvent Accessible VOIDS of . 184 A   3 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 5 O1D -ZN1A-O1A -C9A 17.10 0.70 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 8 N5A -ZN1A-N2A -C17A -108.10 1.50 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 13 N5A -ZN1A-N2A -C11A 131.20 1.50 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 18 N5A -ZN1A-N2A -C10A 12.30 1.60 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 41 N4A -ZN1A-N5A -C23A -40.00 3.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 42 N3A -ZN1A-N5A -C23A 146.00 3.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 43 O1A -ZN1A-N5A -C23A 50.00 3.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 44 N2A -ZN1A-N5A -C23A 46.00 3.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 45 O1D -ZN1A-N5A -C23A -132.00 3.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 103 ZN1A-N5A -C23A-C24A 5.00 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 ... # 111 N5B -ZN1B-N2B -C11B 117.20 1.30 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 115 N5B -ZN1B-N2B -C10B -5.90 1.40 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 119 N5B -ZN1B-N2B -C17B -124.20 1.30 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 136 N3B -ZN1B-N5B -C23B -119.00 3.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 137 O1B -ZN1B-N5B -C23B 116.00 3.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 138 N4B -ZN1B-N5B -C23B 16.00 3.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 139 N2B -ZN1B-N5B -C23B 108.00 3.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 197 ZN1B-N5B -C23B-C24B 13.00 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 ... # 204 O1A -ZN1A-O1D -CL1D -116.40 0.50 1.555 1.555 1.555 1.555 PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 8 PLAT869_ALERT_4_G ALERTS Related to the use of SQUEEZE Suppressed ! PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still 58 Perc. PLAT961_ALERT_5_G Dataset Contains no Negative Intensities ....... !
0 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 14 ALERT level C = Check. Ensure it is not caused by an omission or oversight 33 ALERT level G = General information/check it is not something unexpected 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 7 ALERT type 2 Indicator that the structure model may be wrong or deficient 5 ALERT type 3 Indicator that the structure quality may be low 29 ALERT type 4 Improvement, methodology, query or suggestion 3 ALERT type 5 Informative message, check

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