| 查看: 1095 | 回复: 18 | ||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | ||
zhaoting0903铜虫 (正式写手)
|
[求助]
谁能帮我把cif文件里晶体的分子式改正确啊
|
|
| 我这个cif是一个晶体的老师帮我解好的，我的分子式本来应该是C36 H31 F24 N5 O2 P4 分子量是1145.10，但是不知道为什么显示出来的是C37 H35 F24 N5 O7 P4 。晶体的结构解的倒是对的，不知道这样发文章有没有问题，希望哪个大侠能帮帮我呢，我把晶体的cif文件传上去，帮我看看怎么改好吗 |
回复此楼» 本帖附件资源列表
-
欢迎监督和反馈：小木虫仅提供交流平台，不对该内容负责。
本内容由用户自主发布，如果其内容涉及到知识产权问题，其责任在于用户本人，如对版权有异议，请联系邮箱：xiaomuchong@tal.com - 附件 1 : mo_111228c2_0m.cif
2012-08-30 22:03:41, 23.47 K
» 猜你喜欢
在MOF中，有没有羧基参加配位的情况
已经有2人回复
-
招2026年入学上海交通大学博士生，急！！！
已经有1人回复
-
无机化学论文润色/翻译怎么收费?
已经有252人回复
-
理论计算合作
已经有0人回复
-
求高校合作
已经有1人回复
-
27级无机化学申博自荐
已经有2人回复
-
Chemdraw免费软件
已经有0人回复
-
单晶结构解析，各类疑难晶体数据处理和答疑
已经有38人回复
-
这个水相反应有没有催化剂促进发生
已经有4人回复
-
Mn Me3TACN
已经有5人回复
» 本主题相关商家推荐: (我也要在这里推广)
yytsnake
至尊木虫 (职业作家)
- 应助: 357 (硕士)
- 贵宾: 0.01
- 金币: 18204.3
- 散金: 5
- 红花: 36
- 帖子: 3189
- 在线: 444.6小时
- 虫号: 92066
- 注册: 2005-09-08
- 性别: GG
16楼2012-08-31 20:03:23
zhaoting0903
铜虫 (正式写手)
- 应助: 1 (幼儿园)
- 金币: 100
- 散金: 175
- 红花: 2
- 帖子: 379
- 在线: 110.7小时
- 虫号: 995734
- 注册: 2010-04-13
- 专业: 有机合成
2楼2012-08-30 22:17:44
★
linhua0402313: 金币+1, 感谢回帖交流 2012-08-31 07:12:25
linhua0402313: 金币+1, 感谢回帖交流 2012-08-31 07:12:25
|
你的数据问题太多，需要重新修。 问题如下。CELL003_ALERT_1_A _cell_measurement_reflns_used is missing Number of reflections used to measure unit cell. CELL004_ALERT_1_A _cell_measurement_theta_min is missing Minimum theta of reflections used to measure unit cell. The following tests will not be performed. CELLT_01 CELL005_ALERT_1_A _cell_measurement_theta_max is missing Maximum theta of reflections used to measure unit cell. The following tests will not be performed. CELLT_01 DIFF003_ALERT_1_A _diffrn_measurement_device_type is missing Diffractometer make and type. Replaces _diffrn_measurement_type. DIFF005_ALERT_1_A _diffrn_measurement_method is missing Mode of intensity measurement and scan. DIFF019_ALERT_1_A _diffrn_standards_number is missing Number of standards used in measurement. DIFF020_ALERT_1_A _diffrn_standards_interval_count and _diffrn_standards_interval_time are missing. Number of measurements between standards or time (min) between standards. DIFF022_ALERT_1_A _diffrn_standards_decay_% is missing Percentage decrease in standards intensity. SHFSU01_ALERT_2_A The absolute value of parameter shift to su ratio > 0.20 Absolute value of the parameter shift to su ratio given 2.198 Additional refinement cycles may be required. PLAT080_ALERT_2_A Maximum Shift/Error ............................ 2.20 PLAT211_ALERT_2_A ADP of Atom C20 is N.P.D. or (nearly) 2D ... ? PLAT211_ALERT_2_A ADP of Atom C28 is N.P.D. or (nearly) 2D ... ? PLAT213_ALERT_2_A Atom N2 has ADP max/min Ratio ..... 6.8 prola PLAT234_ALERT_4_A Large Hirshfeld Difference C12 -- C19 .. 0.32 Ang. PLAT761_ALERT_1_A CIF Contains no X-H Bonds ...................... ? PLAT762_ALERT_1_A CIF Contains no X-Y-H or H-Y-H Angles .......... ? --------------------------------------------------------------------------------Alert level B RFACR01_ALERT_3_B The value of the weighted R factor is > 0.35 Weighted R factor given 0.380 PLAT026_ALERT_3_B Ratio Observed / Unique Reflections too Low .... 38 Perc. PLAT084_ALERT_2_B High wR2 Value ................................. 0.38 PLAT111_ALERT_2_B ADDSYM Detects (Pseudo) Centre of Symmetry ..... 85 PerFi PLAT214_ALERT_2_B Atom O3 (Anion/Solvent) ADP max/min Ratio 5.5 prola PLAT234_ALERT_4_B Large Hirshfeld Difference N3 -- C44 .. 0.27 Ang. PLAT234_ALERT_4_B Large Hirshfeld Difference C20 -- C28 .. 0.28 Ang. PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for C12 PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for C22 PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) ....... O3 PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) ....... O10 PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) ....... O11 PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) ....... O12 PLAT340_ALERT_3_B Low Bond Precision on C-C Bonds ............... 0.0288 Ang PLAT420_ALERT_2_B D-H Without Acceptor O4 - H4 ... ? -------------------------------------------------------------------------------- |
3楼2012-08-30 22:37:18
4楼2012-08-30 22:37:55
100