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[Contents scheme]

Acta Cryst. (2012). E68, m1342-m1343
[ doi:10.1107/S1600536812041724 ]

Tris[4-(dimethylamino)pyridinium][(bis-[mu]-dichlorido)-decaaquadichloridodineodymium(III)] pentachloride dihydrate

M. Benslimane, H. Merazig, J.-C. Daran and O. Zeghouan


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level B PLAT420_ALERT_2_B D-H Without Acceptor O14 - H141 ... ?
Alert level C PLAT213_ALERT_2_C Atom O13 has ADP max/min Ratio ..... 3.3 prola PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Nd1 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of C11 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.5 PLAT314_ALERT_2_C Check Small Angle for H2O: Metal-O13 -H131 87.76 Deg. PLAT480_ALERT_4_C Long H...A H-Bond Reported H131 .. CL4 .. 2.99 Ang. PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 6 PLAT975_ALERT_2_C Positive Residual Density at 0.43A from O13 . 0.87 eA-3 PLAT975_ALERT_2_C Positive Residual Density at 0.89A from O13 . 0.79 eA-3 PLAT975_ALERT_2_C Positive Residual Density at 0.83A from O14 . 0.67 eA-3 PLAT975_ALERT_2_C Positive Residual Density at 0.74A from O14 . 0.47 eA-3 PLAT975_ALERT_2_C Positive Residual Density at 0.63A from O13 . 0.46 eA-3 PLAT976_ALERT_2_C Negative Residual Density at 1.01A from O13 . -0.64 eA-3 PLAT976_ALERT_2_C Negative Residual Density at 1.01A from O14 . -0.50 eA-3 PLAT976_ALERT_2_C Negative Residual Density at 0.89A from O14 . -0.46 eA-3
Alert level G PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............ 14 PLAT154_ALERT_1_G The su's on the Cell Angles are Equal .......... 0.00400 Deg. PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Nd1 -- O14 .. 5.5 su PLAT244_ALERT_4_G Low 'Solvent' Ueq as Compared to Neighbors of N31 PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ................... 30 Perc. PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms .... !
0 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 15 ALERT level C = Check. Ensure it is not caused by an omission or oversight 7 ALERT level G = General information/check it is not something unexpected 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 14 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 4 ALERT type 4 Improvement, methodology, query or suggestion 3 ALERT type 5 Informative message, check

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