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Acta Cryst. (2012). E68, m1530
[ doi:10.1107/S1600536812047472 ]

Tris(thiocyanato-[kappa]N)tris(triphenylphosphine oxide-[kappa]O)europium(III)-(nitrato-[kappa]2O,O')bis(thiocyanato-[kappa]N)tris(triphenylphosphine oxide-[kappa]O)europium(III) (1/1)

A. T. Thames, F. D. White, L. N. Pham, K. R. Xiang and R. E. Sykora


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level B Crystal system given = trigonal PLAT934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW .gt. 10 Outliers . 1
Alert level C PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.9 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for S2 -- C38 .. 6.9 su PLAT230_ALERT_2_C Hirshfeld Test Diff for S1 -- C1 .. 5.4 su PLAT230_ALERT_2_C Hirshfeld Test Diff for N1 -- C1 .. 5.5 su PLAT234_ALERT_4_C Large Hirshfeld Difference Eu2 -- N2 .. 0.17 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C32 -- C37 .. 0.19 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C35 -- C36 .. 0.20 Ang. PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C29 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C36 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C12 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C13 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Eu2 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C32 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 C8 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.1 PLAT331_ALERT_2_C Small Average Phenyl C-C Dist. C32 -C37 1.36 Ang. PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0102 Ang PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 6 PLAT973_ALERT_2_C Large Calcd. Positive Residual Density on Eu1 1.15 eA-3
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 25.09 From the CIF: _reflns_number_total 6325 Count of symmetry unique reflns 3171 Completeness (_total/calc) 199.46% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 3154 Fraction of Friedel pairs measured 0.995 Are heavy atom types Z>Si present yes 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 ? PLAT033_ALERT_4_G Flack x Value Deviates .gt. 2*sigma from Zero .. -0.045 PLAT152_ALERT_1_G The Supplied and Calc. Volume s.1. Differ by ... 3 Units PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 7 Perc. PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 8 PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still 79 Perc.
0 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 20 ALERT level C = Check. Ensure it is not caused by an omission or oversight 8 ALERT level G = General information/check it is not something unexpected 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 16 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 5 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

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