[Open access]

[Contents scheme]

Acta Cryst. (2013). E69, o1556-o1557
[ doi:10.1107/S1600536813025312 ]

Desvenlafaxinium chloranilate ethyl acetate solvate

M. Kaur, J. P. Jasinski, R. J. Butcher, H. S. Yathirajan and K. Byrappa


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level C PLAT222_ALERT_3_C Large Non-Solvent H Uiso(max)/Uiso(min) .. 4.1 Ratio PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C5A - C6A ... 1.55 Ang. PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 6 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 6 PLAT915_ALERT_3_C Low Friedel Pair Coverage ...................... 78 %
Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 3 PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ... 2 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? Do ! PLAT007_ALERT_5_G Note: Number of Unrefined Donor-H Atoms ........ 3 PLAT128_ALERT_4_G Note: Alternate Setting of Space-group Pc . Pn PLAT231_ALERT_4_G Hirshfeld Test (Solvent) O1S -- C1S .. 12.0 su PLAT231_ALERT_4_G Hirshfeld Test (Solvent) O2S -- C3S .. 5.3 su PLAT231_ALERT_4_G Hirshfeld Test (Solvent) C2SA -- C1S .. 11.3 su PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ................... 17 % PLAT333_ALERT_2_G Check Large Av C6-Ring C-C Dist. C1A -C6A 1.45 Ang. PLAT335_ALERT_2_G Check Large C6 Ring C-C Range C1A -C6A 0.20 Ang. PLAT431_ALERT_2_G Short Inter HL..A Contact Cl2 .. O1S . 3.07 Ang. PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 14 PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 112 C2SA -C1S -C2SB 1.555 1.555 1.555 20.10 Deg. PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 2 C6 H Cl2 O4 PLAT792_ALERT_1_G Note: The Model has Chirality at C7 (Verify) S PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 16 PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 323
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 5 ALERT level C = Check. Ensure it is not caused by an omission or oversight 18 ALERT level G = General information/check it is not something unexpected 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 6 ALERT type 2 Indicator that the structure model may be wrong or deficient 5 ALERT type 3 Indicator that the structure quality may be low 9 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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