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Acta Cryst. (2013). E69, m337-m338
[ doi:10.1107/S1600536813013329 ]

Di-[mu]-azido-diazidodi-[mu]-oxalato-dihistaminetetracopper(II) 0.9-hydrate

C. Liu and K. A. Abboud

Key indicators

checkCIF/PLATON results

No syntax errors found

Alert level B PLAT201_ALERT_2_B Isotropic non-H Atoms in Main Residue(s) ....... 2
Alert level C CHEMW01_ALERT_1_C The difference between the given and expected weight for compound is greater 1 mass unit. Check that all hydrogen atoms have been taken into account. PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ? PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms .. ? PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for N7 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.1 PLAT350_ALERT_3_C Short C-H (X0.96,N1.08A) C6 - H6A ... 0.84 Ang. PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 25 PLAT976_ALERT_2_C Negative Residual Density at 0.93A from N7 . -0.42 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:C14 H19.8 Cu4 N18 O8.9 Atom count from the _atom_site data: C14 H18 Cu4 N18 O8.894 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 1 From the CIF: _chemical_formula_sum C14 H19.8 Cu4 N18 O8.9 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 14.00 14.00 0.00 H 19.80 18.00 1.80 Cu 4.00 4.00 0.00 N 18.00 18.00 0.00 O 8.90 8.89 0.01 PLAT004_ALERT_5_G Info: Polymeric Structure Found with Dimension . 2 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 ? PLAT045_ALERT_1_G Calculated and Reported Z Differ by ............ 2.00 Ratio PLAT154_ALERT_1_G The su's on the Cell Angles are Equal .......... 0.00200 Deg. PLAT164_ALERT_4_G Nr. of Refined C-H H-Atoms in Heavy-Atom Struct. 2 PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Cu2 -- N4_c .. 11.6 su PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 18 % PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ................... 100 % PLAT311_ALERT_2_G Isolated Disordered Oxygen Atom (No H's ?) ..... O5 PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms .... ! PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 81
0 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 9 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 8 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 4 ALERT type 4 Improvement, methodology, query or suggestion 4 ALERT type 5 Informative message, check

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