2007-11-19 2007-11-20 Acta Crystallographica, Section E 2008 64 1 m7 m7 QM XU2383 Dr. Jing-Jing Nie Department of Chemistry Zhejiang University Hangzhou, 310027 P.R.China niejj@zju.edu.cn Bis(pyrimidine-2-carboxylato-\k^2^<i>N</i>,<i>O</i>)copper(II) |Bing-Yu Zhang|Qian Yang|Jing-Jing Nie| |Department of Chemistry Zhejiang University Hangzhou 310027 People's Republic of China | Department of Chemistry Zhejiang University Hangzhou 310027 People's Republic of China | Department of Chemistry Zhejiang University Hangzhou 310027 People's Republic of China | SHELXL-97 monoclinic -P 2ybc 2068.0 3.5 25.0 291.0 prism blue 0.32 0.2 0.16 1.971 not measured 310.0 2.11 multi-scan (ABSCOR; Higashi, 1995) 0.545 0.722 291.0 MoK\a 0.71073 fine-focus sealed tube graphite Rigaku R-AXIS RAPID IP \w 10.0 3167.0 0.0158 0.018 3.07 27.48 27.48 0.996 0.996 -6.0 6.0 -9.0 17.0 -9.0 9.0 0.0 0.0 0.0 Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. 1196.0 1068.0 I>2\s(I) Fsqd full 0.0279 0.0248 0.0701 0.072 1.073 1.073 1196.0 88.0 0.0 constr calc calc w=1/[\s^2^(Fo^2^)+(0.0413P)^2^+0.1691P] where P=(Fo^2^+2Fc^2^)/3 direct difmap 0.0 0.0 0.248 -0.421 none PROCESS-AUTO (Rigaku, 1998) PROCESS-AUTO (Rigaku, 1998) CrystalStructure (Rigaku/MSC, 2002) SIR92 (Altomare <i>et al.</i>, 1993) SHELXL97 (Sheldrick, 1997) ORTEP-3 for Windows (Farrugia, 1997) WinGX (Farrugia, 1999) All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. |C1|C2|C3|C3| |H1|H2|H3|H3| |N2|O2|O1|O2| |4_475|4_475|2_756|2_756| |0.93|0.93|0.93|0.93| |2.62|2.39|2.57|2.53| |3.511|3.193|3.336|3.317| |160.0|145.0|140.0|142.0| |y|y|y|y| Bis(pyrimidine-2-carboxylato-\k^2^N,O)copper(II) 309.73 geom |C|H|N|O|Cu| |C|H|N|O|Cu| |0.0033|0.0|0.0061|0.0106|0.3201| |0.0016|0.0|0.0033|0.0060|1.2651| |International Tables Vol C Tables 4.2.6.8 and 6.1.1.4|International Tables Vol C Tables 4.2.6.8 and 6.1.1.4|International Tables Vol C Tables 4.2.6.8 and 6.1.1.4|International Tables Vol C Tables 4.2.6.8 and 6.1.1.4|International Tables Vol C Tables 4.2.6.8 and 6.1.1.4| 5.1408 13.2624 7.6735 90.0 94.025 90.0 1.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 1.0 -1.0 0.0 0.0 0.0 0.0 1.0 0.0 0.5 0.0 0.0 -1.0 0.5 0.0 0.0 0.0 1.0 -1.0 0.0 0.0 0.0 0.0 -1.0 0.0 0.0 0.0 0.0 -1.0 0.0 0.0 0.0 0.0 1.0 1.0 0.0 0.0 0.0 0.0 -1.0 0.0 0.5 0.0 0.0 1.0 0.5 0.0 0.0 0.0 1.0 0.02825 Uani Cu S 0.0256 Uani N1 . 0.0305 Uani N2 . 0.0326 Uani O1 . 0.0405 Uani O2 . 0.0299 Uani C1 . 0.036 Uiso calc H1 R 0.034 Uani C2 . 0.041 Uiso calc H2 R 0.0352 Uani C3 . 0.042 Uiso calc H3 R 0.0247 Uani C4 . 0.0281 Uani C5 . |Cu|N1|N2|O1|O2|C1|C2|C3|C4|C5| |0.02102|0.0194|0.0276|0.0252|0.0279|0.0232|0.0337|0.0403|0.0194|0.0244| |0.02422|0.0268|0.0265|0.026|0.0349|0.0328|0.0282|0.025|0.027|0.0281| |0.0376|0.0296|0.0361|0.0445|0.0554|0.0326|0.0395|0.0395|0.027|0.0308| |-0.00481|-0.0016|-0.0041|-0.0032|-0.0024|0.0030|0.0048|-0.0038|-8.0E-4|-9.0E-4| |-0.01119|-0.0045|-0.0069|-0.0132|-0.0201|-0.0047|-0.0027|-0.0037|-0.0032|-0.0061| |0.00144|-6.0E-4|-0.0030|0.0037|0.0024|0.0020|0.0030|-0.0029|-0.0026|-0.0013| |Cu|Cu|Cu|Cu|N1|N1|N2|N2|O1|O2|C1|C1|C2|C2|C3|C4| |O1|O1|N1|N1|C1|C4|C4|C3|C5|C5|C2|H1|C3|H2|H3|C5| |.|3_666|3_666|.|.|.|.|.|.|.|.|.|.|.|.|.| |1.9367|1.9367|1.9714|1.9714|1.339|1.346|1.319|1.341|1.281|1.224|1.373|0.93|1.378|0.93|0.93|1.52| |y|?|?|y|?|?|?|?|?|?|?|?|?|?|?|?| |O1|O1|O1|O1|O1|N1|C1|C1|C4|C4|C5|N1|N1|C2|C1|C1|C3|N2|N2|C2|N2|N2|N1|O2|O2|O1| |Cu|Cu|Cu|Cu|Cu|Cu|N1|N1|N1|N2|O1|C1|C1|C1|C2|C2|C2|C3|C3|C3|C4|C4|C4|C5|C5|C5| |O1|N1|N1|N1|N1|N1|C4|Cu|Cu|C3|Cu|C2|H1|H1|C3|H2|H2|C2|H3|H3|N1|C5|C5|O1|C4|C4| |.|.|3_666|.|3_666|3_666|.|.|.|.|.|.|.|.|.|.|.|.|.|.|.|.|.|.|.|.| |3_666|3_666|3_666|.|.|.|.|.|.|.|.|.|.|.|.|.|.|.|.|.|.|.|.|.|.|.| |180.0|96.41|83.59|83.59|96.41|180.0|117.84|130.04|111.96|115.95|115.23|120.31|119.8|119.8|117.7|121.1|121.1|122.61|118.7|118.7|125.53|120.37|114.1|125.42|120.11|114.46| |?|?|?|y|?|?|?|?|?|?|?|?|?|?|?|?|?|?|?|?|?|?|?|?|?|?|