[HTML version][PDF version][Article Abstract][CIF][3d view][Structure Factors][Supplementary Material][Issue contents]  [Open access]

[Contents scheme]

Acta Cryst. (2011). E67, m487  [ doi:10.1107/S1600536811009792 ]

Tris(tetrabutylammonium) tris(nitrato-[kappa]2O,O')tetrakis(thiocyanato-[kappa]N)thorium(IV)

M. J. Lozano-Rodriguez, P. Thuéry, S. Petit, R. Copping, J. Mustre de Leon and C. Den Auwer

Online 26 March 2011


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level B PLAT230_ALERT_2_B Hirshfeld Test Diff for C51 -- C52 .. 10.95 su PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C18 PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C47 PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C50 PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C1 PLAT910_ALERT_3_B Missing # of FCF Reflections Below Th(Min) ..... 36 PLAT934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW .gt. 10 Outliers . 9
Alert level C PLAT213_ALERT_2_C Atom C20 has ADP max/min Ratio ..... 3.60 prola PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.81 Ratio PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.39 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Uiso(max)/Uiso(min) .. 4.80 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Uiso(max)/Uiso(min) .. 4.25 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for C22 -- C23 .. 5.33 su PLAT234_ALERT_4_C Large Hirshfeld Difference C19 -- C20 .. 0.22 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C30 -- C31 .. 0.19 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C39 -- C40 .. 0.16 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C43 -- C44 .. 0.22 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C47 -- C48 .. 0.21 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C50 -- C51 .. 0.18 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference S2 -- C2 .. 0.16 Ang. PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C35 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O4 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C10 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C34 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C39 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C43 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Th PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N7 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C2 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C4 PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 14 PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF .... 2
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 25.68 From the CIF: _reflns_number_total 13392 Count of symmetry unique reflns 6957 Completeness (_total/calc) 192.50% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 6435 Fraction of Friedel pairs measured 0.925 Are heavy atom types Z>Si present yes PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 10 PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Th -- O7 .. 6.33 su PLAT794_ALERT_5_G Note: Tentative Bond Valency for Th (IV) 5.07 PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 6
0 ALERT level A = Most likely a serious problem - resolve or explain 7 ALERT level B = A potentially serious problem, consider carefully 25 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 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 21 ALERT type 2 Indicator that the structure model may be wrong or deficient 7 ALERT type 3 Indicator that the structure quality may be low 8 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check
checkCIF publication errors
Alert level A PUBL024_ALERT_1_A The number of authors is greater than 5. Please specify the role of each of the co-authors for your paper.
Author Response: Lozano, Petit and Copping worked on the synthesis of I. Mustre de Leon and Den Auwer directed the work and wrote the paper. Thu\'ery determined the crystal structure of I.

1 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

Copyright © International Union of Crystallography
IUCr Webmaster