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Acta Cryst. (2012). E68, o3453-o3454
[ doi:10.1107/S1600536812047484 ]

2,5-Bis[2-({bis[3-(dimethylazaniumyl)propyl]azaniumyl}methyl)phenyl]-1,3,4-oxadiazole hexakis(perchlorate) sesquihydrate

V. Fusi, M. Formica, E. Macedi, P. Paoli and P. Rossi


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level C DIFMX01_ALERT_2_C The maximum difference density is > 0.1*ZMAX*0.75 _refine_diff_density_max given = 1.479 Test value = 1.275 DIFMX02_ALERT_1_C The maximum difference density is > 0.1*ZMAX*0.75 The relevant atom site should be identified. PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.965 PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ? PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT097_ALERT_2_C Large Reported Max. (Positive) Residual Density 1.48 eA-3 PLAT202_ALERT_3_C Isotropic non-H Atoms in Anion/Solvent ......... 1 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of Cl6 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0066 Ang PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 2.586 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 15 PLAT976_ALERT_2_C Negative Residual Density at 1.04A from O52 . -0.45 eA-3 PLAT976_ALERT_2_C Negative Residual Density at 0.67A from O61 . -0.43 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:C36 H69 Cl6 N8 O26.5 Atom count from the _atom_site data: C36 H68 Cl6 N8 O26.5 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 C36 H69 Cl6 N8 O26.5 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 288.00 288.00 0.00 H 552.00 544.00 8.00 Cl 48.00 48.00 0.00 N 64.00 64.00 0.00 O 212.00 212.00 0.00 PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 3 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............ 6 PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ ? PLAT045_ALERT_1_G Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large. 0.11 PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 23.03 PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ................... 10 Perc. PLAT311_ALERT_2_G Isolated Disordered Oxygen Atom (No H's ?) ..... O2W PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 2 PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 4 Cl O4 PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 7 Cl O4 PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 8 Cl O4 PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 9 H2 O PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 3 PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 339
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 14 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 7 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 9 ALERT type 2 Indicator that the structure model may be wrong or deficient 7 ALERT type 3 Indicator that the structure quality may be low 8 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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