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Acta Cryst. (2013). E69, m568-m569
[ doi:10.1107/S1600536813026093 ]

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

N. Meundaeng, T. J. Prior and A. Rujiwatra


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level C STRVA01_ALERT_4_C Flack test results are ambiguous. From the CIF: _refine_ls_abs_structure_Flack 0.346 From the CIF: _refine_ls_abs_structure_Flack_su 0.019
Author Response: The compound is subject to racemic twinning. The twin fraction was refined using TWIN and BASF components.
PLAT111_ALERT_2_C ADDSYM Detects (Pseudo) Centre of Symmetry .....         94 %Fit 
Author Response: Systematic absences indicated a choice of space groups: Cc or C2/c. The structure solved well in Cc (non-centrosymmetric). The E-statistics from the data suggested the structure was non-centrosymmetric. (wR2 in Cc 0.1595 for all data) . It was possible to reset the structure in C2/c and refinements were stable. However, the structure contained a disordered sulfate group and fit parameters were much worse in C2/c than Cc. (wR2 in C2/c 0.2498 for all data)
 The C-C bond precision is also better in Cc than C2/c.

 The fit statistics show that the true symmetry is Cc not C2/c.

PLAT202_ALERT_3_C Isotropic non-H Atoms in Anion/Solvent .........          3      
Author Response: The disordered ethanol molecule was modelled using isotropic displacement parameters in line with normal procedures for treating disorder in small molecules.
PLAT341_ALERT_3_C Low Bond Precision on  C-C Bonds ...............     0.0115 Ang. 
Author Response: There is no serious problem with the refinement. The low bond precision in the structure is a reflection of the pseudosymmetry present (pseudo centre of inversion).
PLAT915_ALERT_3_C Low Friedel Pair Coverage ......................         81 %    

Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 6 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? Do ! PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ ? Check PLAT113_ALERT_2_G ADDSYM Suggests Possible Pseudo/New Space-group. C2/c PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ................... 100 % PLAT311_ALERT_2_G Isolated Disordered Oxygen Atom (No H's ?) ..... O41 PLAT311_ALERT_2_G Isolated Disordered Oxygen Atom (No H's ?) ..... O42 PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 3 C2 H4 PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 4 O PLAT794_ALERT_5_G Note: Tentative Bond Valency for Cu1 (II) 2.22 PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 8 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 0 ALERT level B = A potentially serious problem, consider carefully 5 ALERT level C = Check. Ensure it is not caused by an omission or oversight 12 ALERT level G = General information/check it is not something unexpected 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 5 ALERT type 2 Indicator that the structure model may be wrong or deficient 4 ALERT type 3 Indicator that the structure quality may be low 5 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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