[Open access]

[Contents scheme]

Acta Cryst. (2012). E68, o2753-o2754
[ doi:10.1107/S1600536812035453 ]

2-{[2,2-Bis(diethylamino)ethan-2-yliumthioyl]sulfanyl}-1,1-bis(diethylamino)ethylium bis(perchlorate)

K. Ohno, T. Sugaya, T. Fujihara and A. Nagasawa


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level B PLAT410_ALERT_2_B Short Intra H...H Contact H5B .. H7B .. 1.81 Ang.
Alert level C PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.68 PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.5 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Uiso(max)/Uiso(min) .. 4.1 Ratio PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C3 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0054 Ang PLAT410_ALERT_2_C Short Intra H...H Contact H11A .. H19A .. 1.90 Ang. PLAT410_ALERT_2_C Short Intra H...H Contact H13B .. H17B .. 1.93 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H14B .. S1 .. 2.91 Ang.
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 27.90 From the CIF: _reflns_number_total 7058 Count of symmetry unique reflns 3977 Completeness (_total/calc) 177.47% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 3081 Fraction of Friedel pairs measured 0.775 Are heavy atom types Z>Si present yes PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT850_ALERT_4_G Check Flack Parameter Exact Value 0.00 and su .. 0.07 PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 4
0 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 8 ALERT level C = Check. Ensure it is not caused by an omission or oversight 4 ALERT level G = General information/check it is not something unexpected 0 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 2 ALERT type 3 Indicator that the structure quality may be low 4 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

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