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注册: 2006-07-01
专业: 合成药物化学

[求助] 晶体论文大修，求指导

上半年投了一篇J Chem Crystallogr，是羧酸钠盐晶体，本身质量不怎么好，出现不少问题，被要求大修，对于这些技术性的难题，求指导，可第三作者表谢意。主要问题有：

1. The checkCIF report informs that: "Structure factors were not supplied and correspondingly the full set of tests could not be preformed."
Also, there are 6 B-level alerts to which vrf-responses were not given.
Authors should check for possible disorder of the carbon atoms C22 and C32. Also, this might be suspected on the basis of the Fig. 2 in which extremely elongated ellipsoids are visible.
A comment of the fact that there are two O-H bonds without acceptor atoms should be given in the manuscript. The crystal structure is abundant with good H-bond acceptors yet these two strong donors remain unused?

2. It might prove worth to the authors to check and respond to all the alerts, especially to those of the levels B and C.
Alert level B
PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.5 Ratio
PLAT222_ALERT_3_B Large Non-Solvent H Uiso(max)/Uiso(min) .. 8.1 Ratio
PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for C22
PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for C32
PLAT420_ALERT_2_B D-H Without Acceptor O6 - H6B ... ?
PLAT420_ALERT_2_B D-H Without Acceptor O13 - H13Y ... ?
Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.978
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.32
PLAT213_ALERT_2_C Atom C32 has ADP max/min Ratio ..... 3.1 prola
PLAT230_ALERT_2_C Hirshfeld Test Diff for C45 -- C46 .. 5.3 su
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C21
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C31
PLAT245_ALERT_2_C U(iso) H4X Smaller than U(eq) N4 by ... 0.014 AngSq
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0050 Ang
PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C35 - C36 ... 1.38 Ang.

3. Conclusion: At the current stage, the manuscript resembles a short crystal structure report. The authors should check for the possible disorder of the carbon atoms C22 and C32, should provide mentioned vrf-responses, re-write the manuscript and re-submit it for publication.

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