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Acta Cryst. (2005). E61, o2413-o2414  [ doi:10.1107/S1600536805020817 ]

1,4,8,11-Tetrakis(carboxymethyl)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazoniacyclotetradecane tetrachloride octahydrate

S.-F. Wang, H.-Q. Li, B.-F. Ruan, H.-L. Zhu and S. W. Ng

Online 6 July 2005


Key indicators

checkCIF/PLATON results

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Alert level B PLAT417_ALERT_2_B Short Inter D-H..H-D H1O .. H1W2 .. 2.06 Ang. PLAT417_ALERT_2_B Short Inter D-H..H-D H3O .. H2W2 .. 2.09 Ang. PLAT417_ALERT_2_B Short Inter D-H..H-D H2W1 .. H3O .. 2.03 Ang.
Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.00 Ratio PLAT417_ALERT_2_C Short Inter D-H..H-D H1W1 .. H1O .. 2.11 Ang. PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 8 PLAT731_ALERT_1_C Bond Calc 0.85(3), Rep 0.850(10) ...... 3.00 su-Rat O1W -H1W1 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.85(3), Rep 0.850(10) ...... 3.00 su-Rat O3W -H3W1 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.85(3), Rep 0.850(10) ...... 3.00 su-Rat O3W -H3W2 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.84(3), Rep 0.850(10) ...... 3.00 su-Rat O4W -H4W2 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.85(3), Rep 0.850(10) ...... 3.00 su-Rat O1W -H1# 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.85(3), Rep 0.850(10) ...... 3.00 su-Rat O3W -H5# 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.85(3), Rep 0.850(10) ...... 3.00 su-Rat O3W -H6# 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.84(3), Rep 0.850(10) ...... 3.00 su-Rat O4W -H8# 1.555 1.555 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 3 H2 O
0 ALERT level A = In general: serious problem 3 ALERT level B = Potentially serious problem 13 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 9 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 1 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion

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