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shiandtian木蟲(chóng) (小有名氣)
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[求助]
配位水上的氫是關(guān)于鏡面對(duì)稱(chēng)的，看了審稿意見(jiàn)仍然加不好，求助各位蟲(chóng)友，成分感激 已有3人參與
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以下是審稿意見(jiàn)： Hydrogens of the coordinated water molecules O(1W) and O(2W). Refining hydrogens in close proximity to a heavy atom, especially on room-temperature data, is seldom successful, especially as both O lie on a mirror plane, so in the suggested models each H is disordered between two positions. Thus, some O-H bonds are almost pointing towards the lanthanide atom, with unrealistically short H...Ln contacts of 2.10-2.35 Ang (in one case in 4, as short as 1.76 Ang). Then, these hydrogens do not make a sensible network of hydrogen bonds, which is improbable when there are plenty of acceptors (O) nearby. My suggestions are shown in the attached file 7.res. Here, O(2W) has its hydrogens related by the mirror plane, hence only one independent H with occupancy of 1. It forms a hydrogen bond with O(3W). Thus there is no hydrogen directed towards the metal. At O(1W), one H atom lies on the mirror plane (like the O itself) and forms H-bond with O(2W)(2-x, y, -z), related by twofold axis. The other H is disordered between two positions related by the mirror plane, and interacts with O(4A)(2-x,1-y,1-z). Note that the latter atom has occupancy of 0.5, which agrees well with the half-occupancy of the H. In this file, O(5W), O(6W) and O(7W) have increased occupancies, better fitting the electron density, so now there is 1.75 H2O per asymmetric unit, or 3.5 per formula unit, and the formula should be _chemical_formula_moiety ‘C23 H19 Er O10, 3.5(H2 O) ' _chemical_formula_sum 'C23 H26 Er O13.5' _chemical_formula_weight 686.35 _exptl_absorpt_coefficient_mu 3.798 _exptl_crystal_density_diffrn 1.724 Structures 4 and 5 can be treated similarly. |
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歡迎監(jiān)督和反饋：小木蟲(chóng)僅提供交流平臺(tái)，不對(duì)該內(nèi)容負(fù)責(zé)。
本內(nèi)容由用戶(hù)自主發(fā)布，如果其內(nèi)容涉及到知識(shí)產(chǎn)權(quán)問(wèn)題，其責(zé)任在于用戶(hù)本人，如對(duì)版權(quán)有異議，請(qǐng)聯(lián)系郵箱：xiaomuchong@tal.com - 附件 1 : 4.cif
- 附件 2 : 5.cif
- 附件 3 : 7.cif
2017-08-18 17:26:17, 314.94 K
2017-08-18 17:26:18, 268.73 K
2017-08-18 17:26:18, 245.85 K
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shiandtian
木蟲(chóng) (小有名氣)
- 應(yīng)助: 0 (幼兒園)
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7樓2017-08-19 16:01:14
leaves922
木蟲(chóng) (正式寫(xiě)手)
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- 性別: MM
- 專(zhuān)業(yè): 分析化學(xué)
【答案】應(yīng)助回帖
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感謝參與，應(yīng)助指數(shù) +1
shiandtian: 金幣+2 2017-08-18 19:33:46
感謝參與，應(yīng)助指數(shù) +1
shiandtian: 金幣+2 2017-08-18 19:33:46
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2樓2017-08-18 17:36:02
shiandtian
木蟲(chóng) (小有名氣)
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3樓2017-08-18 19:13:07
shiandtian
木蟲(chóng) (小有名氣)
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4樓2017-08-19 09:39:44
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