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Acta Cryst. (2013). E69, m362-m363  [ doi:10.1107/S1600536813014669 ]

{4-Bromo-2-[(2-{(ethylsulfanyl)[(2-oxidobenzylidene-[kappa]O)amino-[kappa]N]methylidene}hydrazinylidene-[kappa]N1)methyl]phenolato-[kappa]O}(ethanol-[kappa]O)dioxidouranium(VI)

R. Centore, M. Ahmadi and A. Peluso


Key indicators

checkCIF/PLATON results

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Alert level C PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.3 Ratio PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0089 Ang PLAT480_ALERT_4_C Long H...A H-Bond Reported H6 .. O3 .. 2.63 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H11 .. O4 .. 2.66 Ang. PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 8 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 2 PLAT975_ALERT_2_C Positive Residual Density at 0.71A from O4 . 0.47 eA-3 PLAT975_ALERT_2_C Positive Residual Density at 0.54A from O3 . 0.40 eA-3
Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 25 PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ... 4 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT007_ALERT_5_G Note: Number of Unrefined Donor-H Atoms ........ 2 PLAT180_ALERT_4_G Check Cell Rounding: # of Values Ending with 0 = 3 PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K PLAT230_ALERT_2_G Hirshfeld Test Diff for Br1B -- C12 .. 5.4 su PLAT242_ALERT_2_G Check Low Ueq as Compared to Neighbors for C18A PLAT242_ALERT_2_G Check Low Ueq as Compared to Neighbors for C18C PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 30 % PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 6 BR1A -C1 -H1B 1.555 1.555 1.555 1.40 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 102 H5A -O5A -H5B 1.555 1.555 1.555 0.40 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 105 H5A -O5A -H5C 1.555 1.555 1.555 0.90 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 106 H5B -O5A -H5C 1.555 1.555 1.555 1.00 Deg. PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms .... ! PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 53 PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 7
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 8 ALERT level C = Check. Ensure it is not caused by an omission or oversight 18 ALERT level G = General information/check it is not something unexpected 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 8 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 8 ALERT type 4 Improvement, methodology, query or suggestion 3 ALERT type 5 Informative message, check

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