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Acta Cryst. (2007). E63, o1060-o1062 [ doi:10.1107/S160053680700387X ]
Cucurbit[6]uril p-phenylenediammonium diiodide decahydrate inclusion complex
Online 31 January 2007
Key indicators
- Single-crystal X-ray study
- T = 223 K
- Mean
![[sigma]](http://journals.iucr.org/logos/entities/sigma_rmgif.gif)
(C-C) = 0.004 Å
- R factor = 0.035
- wR factor = 0.085
- Data-to-parameter ratio = 14.4
checkCIF/PLATON results
No syntax errors found
Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ?
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ?
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ?
PLAT731_ALERT_1_C Bond Calc 0.84(4), Rep 0.841(10) ...... 4.00 su-Ra
O1W -H11W 1.555 1.555
PLAT731_ALERT_1_C Bond Calc 0.83(3), Rep 0.829(10) ...... 3.00 su-Ra
O1W -H12W 1.555 1.555
PLAT731_ALERT_1_C Bond Calc 0.85(4), Rep 0.844(10) ...... 4.00 su-Ra
O2W -H21W 1.555 1.555
PLAT731_ALERT_1_C Bond Calc 0.84(4), Rep 0.844(10) ...... 4.00 su-Ra
O2W -H22W 1.555 1.555
PLAT731_ALERT_1_C Bond Calc 0.83(3), Rep 0.826(10) ...... 3.00 su-Ra
O3W -H32W 1.555 1.555
PLAT731_ALERT_1_C Bond Calc 0.85(3), Rep 0.849(10) ...... 3.00 su-Ra
O4W -H41W 1.555 1.555
PLAT731_ALERT_1_C Bond Calc 0.84(3), Rep 0.842(10) ...... 3.00 su-Ra
O4W -H42W 1.555 1.555
PLAT731_ALERT_1_C Bond Calc 0.83(4), Rep 0.832(10) ...... 4.00 su-Ra
O5W -H51W 1.555 1.555
PLAT731_ALERT_1_C Bond Calc 0.84(4), Rep 0.834(10) ...... 4.00 su-Ra
O5W -H52W 1.555 1.555
PLAT732_ALERT_1_C Angle Calc 102(5), Rep 102(2) ...... 2.50 su-Ra
H21W -O2W -H22W 1.555 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 0.84(4), Rep 0.841(10) ...... 4.00 su-Ra
O1W -H11W 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 0.83(3), Rep 0.829(10) ...... 3.00 su-Ra
O1W -H12W 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 0.83(3), Rep 0.829(10) ...... 3.00 su-Ra
O1W -H12W 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 0.85(4), Rep 0.844(10) ...... 4.00 su-Ra
O2W -H21W 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 0.84(4), Rep 0.844(10) ...... 4.00 su-Ra
O2W -H22W 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 0.83(3), Rep 0.826(10) ...... 3.00 su-Ra
O3W -H32W 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 0.85(3), Rep 0.849(10) ...... 3.00 su-Ra
O4W -H41W 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 0.84(3), Rep 0.842(10) ...... 3.00 su-Ra
O4W -H42W 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 0.83(4), Rep 0.832(10) ...... 4.00 su-Ra
O5W -H51W 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 0.84(4), Rep 0.834(10) ...... 4.00 su-Ra
O5W -H52W 1.555 1.555
PLAT736_ALERT_1_C H...A Calc 1.93(4), Rep 1.923(19) ...... 2.11 su-Ra
H22W -O33 1.555 1.655
PLAT736_ALERT_1_C H...A Calc 2.77(4), Rep 2.769(15) ...... 2.67 su-Ra
H51W -I1 1.555 1.555
0 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
25 ALERT level C = Check and explain
0 ALERT level G = General alerts; check
25 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
0 ALERT type 2 Indicator that the structure model may be wrong or deficient
0 ALERT type 3 Indicator that the structure quality may be low
0 ALERT type 4 Improvement, methodology, query or suggestion
0 ALERT type 5 Informative message, check
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