| 查看: 991 | 回复: 6 | |||
| 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 | |||
[求助]
各位大神，求助有机小分子的结构已经解析，无序不会处理，求帮助。 已有2人参与
|
|||
|
各位大神，求助有机小分子的结构已经解析，无序不会处理，求帮助。 R factors >20% always point to serious problems (see Fo/Fc differences in the attached screenshhot). In your case many parts of the structure are disordered (including the cation; see the screenshot). Your disorder model still does not fit with the experimental data. I suggest that a better crystal should be measured at very low temperatures. |
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 : C-Bn-2V.rar
2020-10-15 09:05:10, 2.02 M
» 猜你喜欢
中南大学易小艺课题组诚招2026申请-考核制博士生
已经有0人回复
-
海南师范大学招收化学博士（光电功能材料课题组招收博士研究生）
已经有11人回复
-
无机化学论文润色/翻译怎么收费?
已经有92人回复
-
求助几个团簇的cif
已经有0人回复
-
急求该反应的详细机理
已经有5人回复
-
【Ei | Scopus 双检索】2026年智能交通与未来出行国际会议（CSTFM 2026）
已经有0人回复
-
【EI|Scopus 双检索】2026年第六届机器人与人工智能国际会议（JCRAI 2026）
已经有0人回复
-
zotero的advanced material模板没有更新，有人有新版的cls文件吗
已经有2人回复
-
【高校联合举办】2026年第五届服务机器人国际会议（ICoSR 2026）
已经有0人回复
-
深圳大学化学与环境工程学院超分子团队招收2026级申请-考核制博士生
已经有8人回复
» 本主题相关商家推荐: (我也要在这里推广)
羊倌
至尊木虫 (正式写手)
- CMEI: 1
- 应助: 259 (大学生)
- 金币: 13952.6
- 红花: 61
- 帖子: 843
- 在线: 719.2小时
- 虫号: 1479029
- 注册: 2011-11-06
- 性别: MM
- 专业: 动物生理及行为学
【答案】应助回帖
|
EXPT005_ALERT_1_A _exptl_crystal_description is missing Crystal habit description. The following tests will not be performed. CRYSR_01 DIFF003_ALERT_1_A _diffrn_measurement_device_type is missing Diffractometer make and type. Replaces _diffrn_measurement_type. PLAT183_ALERT_1_A Missing _cell_measurement_reflns_used Value .... Please Do ! PLAT184_ALERT_1_A Missing _cell_measurement_theta_min Value ...... Please Do ! PLAT185_ALERT_1_A Missing _cell_measurement_theta_max Value ...... Please Do ! PLAT699_ALERT_1_A Missing _exptl_crystal_description Value ....... Please Do ! Alert level B PLAT088_ALERT_3_B Poor Data / Parameter Ratio .................... 7.65 Note Alert level C PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ Please Check PLAT052_ALERT_1_C Info on Absorption Correction Method Not Given Please Do ! PLAT230_ALERT_2_C Hirshfeld Test Diff for N4 --C17 . 6.8 s.u. PLAT230_ALERT_2_C Hirshfeld Test Diff for C17 --C18 . 5.2 s.u. PLAT241_ALERT_2_C High ’MainMol’ Ueq as Compared to Neighbors of C13 Check PLAT242_ALERT_2_C Low ’MainMol’ Ueq as Compared to Neighbors of N4 Check PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.00558 Ang. PLAT368_ALERT_2_C Short C(sp2)-C(sp2) Bond C17 - C18 . 1.18 Ang. PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 Note C18 H20 N4 PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ...... 2.201 Check Alert level G FORMU01_ALERT_2_G There is a discrepancy between the atom counts in the _chemical_formula_sum and the formula from the _atom_site* data. Atom count from _chemical_formula_sum:C18 H20 F12.06 N4 P2 Atom count from the _atom_site data: C18 H20 F12.04199 N4 P2 CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected. CELLZ01_ALERT_1_G ALERT: check formula stoichiometry or atom site occupancies. From the CIF: _cell_formula_units_Z 4 From the CIF: _chemical_formula_sum C18 H20 F12.06 N4 P2 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 72.00 72.00 0.00 H 80.00 80.00 0.00 F 48.24 48.17 0.07 N 16.00 16.00 0.00 P 8.00 8.00 0.00 PLAT002_ALERT_ |
6楼2020-10-15 19:39:42
13156859723
新虫 (小有名气)
- 应助: 0 (幼儿园)
- 金币: 820.5
- 红花: 5
- 帖子: 179
- 在线: 30.9小时
- 虫号: 4081134
- 注册: 2015-09-18
- 专业: 分析化学
2楼2020-10-15 14:02:09
mfdsrax2
至尊木虫 (著名写手)
- 应助: 173 (高中生)
- 金币: 10566.7
- 散金: 44
- 红花: 35
- 帖子: 1277
- 在线: 1590.8小时
- 虫号: 3601996
- 注册: 2014-12-18
- 性别: GG
- 专业: 有机合成
【答案】应助回帖
★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ...
感谢参与，应助指数 +1
00112020: 金币+100, ★★★★★最佳答案 2020-10-15 21:59:32
感谢参与，应助指数 +1
00112020: 金币+100, ★★★★★最佳答案 2020-10-15 21:59:32
|
我帮你处理好了，这下应该没问题了 链接: https://pan.baidu.com/s/1NOM9ByJ7zRcWj9HQxxbBRA 提取码: 55n5 复制这段内容后打开百度网盘手机App，操作更方便哦 |
4楼2020-10-15 15:22:06
羊倌
至尊木虫 (正式写手)
- CMEI: 1
- 应助: 259 (大学生)
- 金币: 13952.6
- 红花: 61
- 帖子: 843
- 在线: 719.2小时
- 虫号: 1479029
- 注册: 2011-11-06
- 性别: MM
- 专业: 动物生理及行为学
【答案】应助回帖
感谢参与，应助指数 +1
|
EXPT005_ALERT_1_A _exptl_crystal_description is missing Crystal habit description. The following tests will not be performed. CRYSR_01 DIFF003_ALERT_1_A _diffrn_measurement_device_type is missing Diffractometer make and type. Replaces _diffrn_measurement_type. PLAT183_ALERT_1_A Missing _cell_measurement_reflns_used Value .... Please Do ! PLAT184_ALERT_1_A Missing _cell_measurement_theta_min Value ...... Please Do ! PLAT185_ALERT_1_A Missing _cell_measurement_theta_max Value ...... Please Do ! PLAT699_ALERT_1_A Missing _exptl_crystal_description Value ....... Please Do ! Alert level B PLAT088_ALERT_3_B Poor Data / Parameter Ratio .................... 7.65 Note Alert level C PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ Please Check PLAT052_ALERT_1_C Info on Absorption Correction Method Not Given Please Do ! PLAT230_ALERT_2_C Hirshfeld Test Diff for N4 --C17 . 6.8 s.u. PLAT230_ALERT_2_C Hirshfeld Test Diff for C17 --C18 . 5.2 s.u. PLAT241_ALERT_2_C High ’MainMol’ Ueq as Compared to Neighbors of C13 Check PLAT242_ALERT_2_C Low ’MainMol’ Ueq as Compared to Neighbors of N4 Check PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.00558 Ang. PLAT368_ALERT_2_C Short C(sp2)-C(sp2) Bond C17 - C18 . 1.18 Ang. PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 Note C18 H20 N4 PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ...... 2.201 Check Alert level G FORMU01_ALERT_2_G There is a discrepancy between the atom counts in the _chemical_formula_sum and the formula from the _atom_site* data. Atom count from _chemical_formula_sum:C18 H20 F12.06 N4 P2 Atom count from the _atom_site data: C18 H20 F12.04199 N4 P2 CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected. CELLZ01_ALERT_1_G ALERT: check formula stoichiometry or atom site occupancies. From the CIF: _cell_formula_units_Z 4 From the CIF: _chemical_formula_sum C18 H20 F12.06 N4 P2 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 72.00 72.00 0.00 H 80.00 80.00 0.00 F 48.24 48.17 0.07 N 16.00 16.00 0.00 P 8.00 8.00 0.00 PLAT002_ALERT_ |
5楼2020-10-15 19:39:00
100