[Open access]

[Contents scheme]

Acta Cryst. (2012). E68, m1411-m1412
[ doi:10.1107/S1600536812041967 ]

Bis(benzene-1,2-diamine-[kappa]2N,N')(sulfato-[kappa]O)copper(II) monohydrate

Y. Djebli, S. Boufas, L. Bencharif, T. Roisnel and M. Bencharif


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level B PLAT934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW .gt. 10 Outliers . 1
Alert level C PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ? PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.01 PLAT420_ALERT_2_C D-H Without Acceptor N3 - H3B ... ? PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 4
Alert level G FORMU01_ALERT_1_G There is a discrepancy between the atom counts in the _chemical_formula_sum and _chemical_formula_moiety. This is usually due to the moiety formula being in the wrong format. Atom count from _chemical_formula_sum: C12 H18 Cu1 N4 O5 S1 Atom count from _chemical_formula_moiety:C12 H36 Cu1 N4 O4 S1 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:C12 H18 Cu1 N4 O5 S1 Atom count from the _atom_site data: C12 H16 Cu1 N4 O5 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 8 From the CIF: _chemical_formula_sum C12 H18 Cu N4 O5 S TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 96.00 96.00 0.00 H 144.00 128.00 16.00 Cu 8.00 8.00 0.00 N 32.00 32.00 0.00 O 40.00 40.00 0.00 S 8.00 8.00 0.00 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............ 8 PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ ? PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 5.68 PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ................... 100 Perc. PLAT311_ALERT_2_G Isolated Disordered Oxygen Atom (No H's ?) ..... O1WA PLAT311_ALERT_2_G Isolated Disordered Oxygen Atom (No H's ?) ..... O1WB PLAT311_ALERT_2_G Isolated Disordered Oxygen Atom (No H's ?) ..... O1WC PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 3 PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) . 1.12 Ratio PLAT794_ALERT_5_G Note: Tentative Bond Valency for Cu1 (II) 2.15 PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 1
0 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 5 ALERT level C = Check. Ensure it is not caused by an omission or oversight 16 ALERT level G = General information/check it is not something unexpected 6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 7 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 3 ALERT type 4 Improvement, methodology, query or suggestion 3 ALERT type 5 Informative message, check

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