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Acta Cryst. (2013). E69, o1027  [ doi:10.1107/S1600536813014463 ]

Theobrominium perchlorate dibenzo-18-crown-6 3.25-hydrate

V. Kulikov and G. Meyer


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Alert level C REFLE01_ALERT_3_C The _reflns_threshold_multiplier given is >= 4 Premultiplier = 4.00 REFLE01_ALERT_3_C The _reflns_threshold_multiplier given is >= 4 Premultiplier = 4.00 PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ? PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C15 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C25 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0059 Ang 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: C27 H40 Cl1 N4 O15.25 Atom count from _chemical_formula_moiety:C27 H39.46 Cl1 N4 O15.23 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:C27 H40 Cl1 N4 O15.25 Atom count from the _atom_site data: C27 H39 Cl1 N4 O15.25 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 C27 H40 Cl N4 O15.25 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 108.00 108.00 0.00 H 160.00 156.00 4.00 Cl 4.00 4.00 0.00 N 16.00 16.00 0.00 O 61.00 61.00 0.00 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT007_ALERT_5_G Note: Number of Unrefined Donor-H Atoms ........ 8 PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ ? PLAT045_ALERT_1_G Calculated and Reported Z Differ by ............ 0.25 Ratio PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ................... 3 % PLAT311_ALERT_2_G Isolated Disordered Oxygen Atom (No H's ?) ..... O4W PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 6 PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 14
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 7 ALERT level C = Check. Ensure it is not caused by an omission or oversight 14 ALERT level G = General information/check it is not something unexpected 8 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 4 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 3 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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