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jiajunw04金虫 (小有名气)
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[交流]
求助！！有哪位高手能处理晶体学中CIF里的B类错误!
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我同学想发一篇晶体学报E让我帮助他可我也不会，想发晶体学报E，有B类错误能发吗？问题是检查时有B类错误如下：Datablock: oy -------------------------------------------------------------------------------- Bond precision: C-C = 0.0062 A Wavelength=0.71073 Cell: a=10.2834(8) b=10.8709(8) c=17.6139(13) alpha=78.680(1) beta=88.197(1) gamma=67.862(1) Calculated Reported Volume 1786.5(2) 1786.5(2) Space group P -1 P-1 Hall group -P 1 ? Moiety formula C23 H18 Cd N6 O4, C16 H12 Cd N4 O4 C39 H30 CD2 N10 O8 Sum formula C39 H30 Cd2 N10 O8 C39 H30 Cd2 N10 O8 Mr 991.55 991.53 Dx,g cm-3 1.843 1.843 Z 2 2 Mu (mm-1) 1.263 1.263 F000 988.0 988.0 F000' 985.15 h,k,lmax 12,13,21 12,13,21 Nref 7066 6939 Tmin,Tmax 0.862,0.893 0.862,0.893 Tmin' 0.789 Correction method= 'MULTI-SCAN' Data completeness= Ratio = 0.982 Theta(max)= 26.050 R(reflections)= 0.0431( 5995) wR2(reflections)= 0.1261( 6939) S = 1.065 Npar= 532 -------------------------------------------------------------------------------- The following ALERTS were generated. Each ALERT has the format test-name_ALERT_alert-type_alert-level. Click on the hyperlinks for more details of the test. --------------------------------------------------------------------------------Alert level B -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for O1 PLAT241 Type_2 Test for unusually high U(eq) as compared with bonded neighbors The U(eq) value of an atom is compared with the average U(eq) for to non-hydrogen atoms bonded to it. Large differences may indicate that the wrong atom type was assigned (e.g. N instead of O). -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- PLAT415_ALERT_2_B Short Inter D-H..H-X H3 .. H10B .. 2.05 Ang. PLAT415 Type_2 Test for short non-bonding inter D-H..H-X contacts Short non-bonding inter D-H..H-X contact. PLAT415_ALERT_2_B Short Inter D-H..H-X H7A .. H21 .. 1.96 Ang. PLAT415_ALERT_2_B Short Inter D-H..H-X H7B .. H30 .. 2.02 Ang. -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- PLAT430_ALERT_2_B Short Inter D...A Contact O3 .. N1 .. 2.82 Ang. PLAT430 Type_2 Test for short non-bonding inter D...A contacts This test alerts for possibly missed Hydrogen bonds as indicated by short (i.e. shorter than sum of the van der Waals radii - 0.2 Angstrom) Donor - Acceptor distances. Note: Short C=O .. O=C are observed sometimes when part of three-centre O-H, N-H or C-H O..O bridging. 望高手不吝赐教！！！也可以发到我的邮箱中wangjiajun002@126.com.cn |
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jiajunw04
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非常感谢你回答了我在EMUCH小木虫上提的问题！！太感谢你了!我将尽快弄一下！谢谢啊！我就是个小儿科，学解晶体不久，谢谢你！！！！ 自我介绍：王家军 吉林师范大学化学学院 方向过渡金属配合物 EMail jiajunw04@yahoo.com.cn |
3楼2007-02-27 21:33:09
etongtong
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2楼2007-02-26 23:44:35