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Acta Cryst. (2013). E69, m40-m41
[ doi:10.1107/S1600536812049951 ]

Bis(1,10-phenanthroline-[kappa]2N,N')(sulfato-O)copper(II) butane-2,3-diol monosolvate

K.-L. Zhong and G.-Q. Cao


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level B PLAT111_ALERT_2_B ADDSYM Detects (Pseudo) Centre of Symmetry ..... 94 PerFi
Author Response: The presence of pseudosymmetry in the structure suggests the higher symmetry space group <i>C</i>2/<i>c</i>, but attempts to refine the structure in this space group resulted in an unsatifactory model and high <i>R</i> and <i>wR</i> values.
PLAT915_ALERT_3_B Low Friedel Pair Coverage ......................         46 Perc.

Alert level C STRVA01_ALERT_4_C Flack test results are ambiguous. From the CIF: _refine_ls_abs_structure_Flack 0.550 From the CIF: _refine_ls_abs_structure_Flack_su 0.020 PLAT213_ALERT_2_C Atom C6 has ADP max/min Ratio ..... 3.8 prola PLAT234_ALERT_4_C Large Hirshfeld Difference C8 -- C9 .. 0.16 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C14 -- C15 .. 0.17 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C16 -- C17 .. 0.16 Ang. PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of C27 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.5 PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0146 Ang PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 2.000 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 5 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 10 PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF .... 2
Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 10 PLAT003_ALERT_2_G Number of Uiso or Uij Restrained Atom Sites .... 21 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............ 2 PLAT113_ALERT_2_G ADDSYM Suggests Possible Pseudo/New Space-group. C2/c PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 15 Perc. PLAT792_ALERT_1_G Note: The Model has Chirality at C26 (Verify) S PLAT792_ALERT_1_G Note: The Model has Chirality at C27 (Verify) R PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 124 PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 21
0 ALERT level A = Most likely a serious problem - resolve or explain 2 ALERT level B = A potentially serious problem, consider carefully 12 ALERT level C = Check. Ensure it is not caused by an omission or oversight 10 ALERT level G = General information/check it is not something unexpected 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 6 ALERT type 2 Indicator that the structure model may be wrong or deficient 8 ALERT type 3 Indicator that the structure quality may be low 6 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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