![[HTML version]](/e/graphics/htmlborder.gif)
![[PDF version]](/e/graphics/pdfborder.gif)
![[Article Abstract]](/e/graphics/abstractborder.gif)
![[CIF]](/e/graphics/cifborder.gif)
![[3d view]](/e/graphics/3dviewborder.gif)
![[Structure Factors]](/e/graphics/structurefactorsborder.gif)
![[Supplementary Material]](/e/graphics/supplementarymaterialsborder.gif)
![[Issue contents]](/e/graphics/issuecontentsborder.gif)
![[Open access]](/e/graphics/free.gif)
![[Contents scheme]](hb5038contents.gif)
Acta Cryst. (2009). E65, m1083-m1084 [ doi:10.1107/S1600536809031778 ]
Aquabis(5-methylpyrazine-2-carboxylato)zinc(II) trihydrate
Online 19 August 2009
Key indicators
- Single-crystal X-ray study
- T = 296 K
- Mean
![[sigma]](http://journals.iucr.org/logos/entities/sigma_rmgif.gif)
(C-C) = 0.005 Å
- R factor = 0.038
- wR factor = 0.109
- Data-to-parameter ratio = 11.2
checkCIF/PLATON results
No syntax errors found
Alert level C
PLAT245_ALERT_2_C U(iso) H8B Smaller than U(eq) O8 by ... 0.02 AngSq
PLAT731_ALERT_1_C Bond Calc 0.83(3), Rep 0.830(10) ...... 3.00 su-Ra
O5 -H5A 1.555 1.555
PLAT731_ALERT_1_C Bond Calc 0.84(4), Rep 0.839(10) ...... 4.00 su-Ra
O6 -H6D 1.555 1.555
PLAT731_ALERT_1_C Bond Calc 0.84(3), Rep 0.841(10) ...... 3.00 su-Ra
O6 -H6E 1.555 1.555
PLAT731_ALERT_1_C Bond Calc 0.84(3), Rep 0.836(10) ...... 3.00 su-Ra
O7 -H7B 1.555 1.555
PLAT731_ALERT_1_C Bond Calc 0.84(4), Rep 0.835(10) ...... 4.00 su-Ra
O8 -H8A 1.555 1.555
PLAT732_ALERT_1_C Angle Calc 108(4), Rep 108.5(17) ...... 2.35 su-Ra
H6D -O6 -H6E 1.555 1.555 1.555
PLAT732_ALERT_1_C Angle Calc 110(4), Rep 109.8(17) ...... 2.35 su-Ra
H7A -O7 -H7B 1.555 1.555 1.555
PLAT732_ALERT_1_C Angle Calc 111(4), Rep 110.3(18) ...... 2.22 su-Ra
H8A -O8 -H8B 1.555 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 0.84(3), Rep 0.841(10) ...... 3.00 su-Ra
O6 -H6E 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 0.84(4), Rep 0.839(10) ...... 4.00 su-Ra
O6 -H6D 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 0.84(4), Rep 0.835(10) ...... 4.00 su-Ra
O8 -H8A 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 0.84(3), Rep 0.836(10) ...... 3.00 su-Ra
O7 -H7B 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 0.83(3), Rep 0.830(10) ...... 3.00 su-Ra
O5 -H5A 1.555 1.555
PLAT736_ALERT_1_C H...A Calc 2.09(3), Rep 2.092(11) ...... 2.73 su-Ra
H6E -O7 1.555 1.555
PLAT736_ALERT_1_C H...A Calc 1.92(4), Rep 1.924(14) ...... 2.86 su-Ra
H6D -O8 1.555 1.555
PLAT736_ALERT_1_C H...A Calc 1.95(4), Rep 1.953(13) ...... 3.08 su-Ra
H8A -O1 1.555 1.555
PLAT736_ALERT_1_C H...A Calc 2.03(3), Rep 2.034(11) ...... 2.73 su-Ra
H5A -O7 1.555 1.655
Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 12
PLAT063_ALERT_4_G Crystal Size Likely too Large for Beam Size .... 0.32 mm
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal (x 10000) 2000 Deg.
PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety C6
0 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
18 ALERT level C = Check and explain
4 ALERT level G = General alerts; check
18 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
1 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
0 ALERT type 5 Informative message, check
Copyright © International Union of Crystallography
IUCr Webmaster