[Open access]

[Contents scheme]

Acta Cryst. (2012). E68, o3317
[ doi:10.1107/S1600536812045618 ]

2,8,9-Tris(2-methylpropyl)-2,5,8,9-tetraaza-1[lambda]5-phosphatricyclo[3.3.3.01,5]undecan-5-ium chloride dihydrate

J. Lee and Y. Kim


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level B PLAT245_ALERT_2_B U(iso) H108 Smaller than U(eq) O4 by ... 0.053 AngSq
Alert level C PLAT125_ALERT_4_C No '_symmetry_space_group_name_Hall' Given ..... ? PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.4 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Uiso(max)/Uiso(min) .. 4.9 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for N3 -- C33 .. 5.3 su PLAT234_ALERT_4_C Large Hirshfeld Difference N1 -- C11B .. 0.23 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference N4 -- C12B .. 0.17 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C31A -- C32A .. 0.19 Ang. PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C42 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C52 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C62 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for P1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C14 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C24 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C34 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N8 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C44 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C54 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C64 PLAT245_ALERT_2_C U(iso) H105 Smaller than U(eq) O3 by ... 0.032 AngSq PLAT245_ALERT_2_C U(iso) H106 Smaller than U(eq) O3 by ... 0.039 AngSq PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0058 Ang PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 5.626 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 1 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 35
Alert level G PLAT003_ALERT_2_G Number of Uiso or Uij Restrained Atom Sites .... 3 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ... ? PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............ 2 PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large. 0.11 PLAT154_ALERT_1_G The su's on the Cell Angles are Equal .......... 0.00800 Deg. PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 13 Perc. PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 18 PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 415
0 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 24 ALERT level C = Check. Ensure it is not caused by an omission or oversight 8 ALERT level G = General information/check it is not something unexpected 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 18 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 5 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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