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Acta Cryst. (2013). E69, m371  [ doi:10.1107/S1600536813015262 ]

Poly[[diaquatris([mu]2-4,4'-bipyridine)bis[[mu]2-2-(carboxylatomethylsulfanyl)nicotinato]dicobalt(II)] 1.3-hydrate]

R.-Q. Li, X.-J. Wang and Y.-L. Feng


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Alert level C PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ? PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms .. ? PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C9 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C20 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C23 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 3 PLAT934_ALERT_3_C Number of (Iobs-Icalc)/SigmaW > 10 Outliers .... 1 PLAT975_ALERT_2_C Positive Residual Density at 0.67A from O3W . 0.59 eA-3 PLAT975_ALERT_2_C Positive Residual Density at 0.69A from O3W . 0.50 eA-3
Alert level G FORMU01_ALERT_2_G There is a discrepancy between the atom counts in the _chemical_formula_sum and the formula from the _atom_site* data. Atom count from _chemical_formula_sum:C23 H20.3 Co1 N4 O5.65 S1 Atom count from the _atom_site data: C23 H19 Co1 N4 O5.65 S1 CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected. CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional? From the CIF: _cell_formula_units_Z 4 From the CIF: _chemical_formula_sum C23 H20.3 Co N4 O5.65 S TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 92.00 92.00 0.00 H 81.20 76.00 5.20 Co 4.00 4.00 0.00 N 16.00 16.00 0.00 O 22.60 22.60 0.00 S 4.00 4.00 0.00 PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 3 PLAT004_ALERT_5_G Info: Polymeric Structure Found with Dimension . 3 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT007_ALERT_5_G Note: Number of Unrefined Donor-H Atoms ........ 2 PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ ? PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Co1 -- O1W .. 9.0 su PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ................... 100 % PLAT311_ALERT_2_G Isolated Disordered Oxygen Atom (No H's ?) ..... O2W PLAT311_ALERT_2_G Isolated Disordered Oxygen Atom (No H's ?) ..... O3W PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 7 O1W -CO1 -N2 -C11 56.50 0.90 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 10 O4 -CO1 -N4 -C22 99.90 0.40 3.545 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 15 O4 -CO1 -N4 -C19 -76.00 0.50 3.545 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 24 N3 -CO1 -O1 -C6 -148.00 4.00 4.656 1.555 1.555 1.555 PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 2 PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 3 PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 5
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 9 ALERT level C = Check. Ensure it is not caused by an omission or oversight 19 ALERT level G = General information/check it is not something unexpected 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 10 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 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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