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

[Contents scheme]

Acta Cryst. (2011). E67, m688-m689  [ doi:10.1107/S1600536811015650 ]

Bis([mu]-2-tert-butylphenylimido-1:2[kappa]2N:N)chlorido-2[kappa]Cl-(diethyl ether-1[kappa]O)(2[eta]5-pentamethylcyclopentadienyl)lithiumtantalum(V)

J. M. Cole, M. C. W. Chan, V. C. Gibson and J. A. K. Howard

Online 7 May 2011


Key indicators

checkCIF/PLATON results

No syntax errors found



Alert level A PLAT241_ALERT_2_A Check High Ueq as Compared to Neighbors for C50
Author Response: This atom is disordered or in significant thermal motion. This is not surprising given that the flexible nature of the ethyl group in a lightly held Li(OEt2) ion. Splitting atoms in case of positional order does not improve the refinement. This thermal motion picture is therefore the best model.
PLAT241_ALERT_2_A Check High      Ueq as Compared to Neighbors for        C60     
Author Response: This atom is disordered or in significant thermal motion. This is not surprising given that the flexible nature of the ethyl group in a lightly held Li(OEt2) ion. Splitting atoms in case of positional order does not improve the refinement. This thermal motion picture is therefore the best model.
PLAT410_ALERT_2_A Short Intra H...H Contact  H50B   ..  H60B    ..       1.73 Ang. 
Author Response: These atoms appear close due to the disorder or significant thermal motion of its vicinal carbon atoms.


Alert level B THETM01_ALERT_3_B The value of sine(theta_max)/wavelength is less than 0.575 Calculated sin(theta_max)/wavelength = 0.5554 PLAT023_ALERT_3_B Resolution (too) Low [sin(theta)/Lambda < 0.6].. 23.25 Deg. PLAT201_ALERT_2_B Isotropic non-H Atoms in Main Residue(s) ....... 5
Author Response: This is due to disorder of O and C atoms in the LiOEt~2~ cation.
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...      10.00 Ratio
Author Response: This is due to disorder or large thermal motion of the C atom in the LiOEt~2~ cation.
PLAT222_ALERT_3_B Large Non-Solvent    H    Uiso(max)/Uiso(min) ..       9.71 Ratio
Author Response: This is due to disorder or large thermal motion of the associated H atom in the LiOEt~2~ cation.
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for         O1     
Author Response: This is due to disorder or large thermal motion of the neighbouring C atom in the LiOEt~2~ cation.
PLAT360_ALERT_2_B Short  C(sp3)-C(sp3) Bond  C50    -   C51    ...       1.32 Ang. 
Author Response: This is due to disorder or large thermal motion of the C atoms in the LiOEt~2~ cation.

Alert level C PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 13 PLAT480_ALERT_4_C Long H...A H-Bond Reported H12A .. CL1 .. 2.89 Ang. PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.555 51
Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 2 PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 61.74 PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety C6 PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety C8 PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety C9 PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety C10 PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 1 PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still 97 Perc.
3 ALERT level A = Most likely a serious problem - resolve or explain 7 ALERT level B = A potentially serious problem, consider carefully 3 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 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 9 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 5 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Copyright © International Union of Crystallography
IUCr Webmaster