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jiajunw04

金虫 (小有名气)

none

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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!

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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none

1楼 2007-02-26 23:20:55

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

etongtong

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★
huyuchem(金币+1):谢谢

1 请在INS文件中加入HTAB命令,然后XL运行一下.
2 在运行完以后在LST文件中寻找氢键的信息,它在文件的后部,然后按照格式填入INS文件
3 然后再XL运行一下, 所产生的CIF文件中就会有氢键的信息.
4 关于Check High Ueq as Compared to Neighbors for O1 你没有绝对的方法使它变好, 你可以改变修正的次数试试.它往往使由于晶体本身的质量造成的.